|
|
|
|
|
|
|
|
|
%chk=2ClAcetamide
# B1LYP/Gen prop scf=tight
2-Chloroacetamide HF/6-311++G(3df,3pd) opt str
with MP2/6-311+G(2d,p) correction for CCl
0 1
Cl
C,1,B1
C,2,B2,1,A1
O,3,B3,2,A2,1,D1,0
N,3,B4,2,A3,1,D2,0
H,5,B5,3,A4,2,D3,0
H,5,B6,3,A5,2,D4,0
H,2,B7,1,A6,3,D5,0
H,2,B8,1,A7,3,D6,0
Variables:
B1=1.7804
B2=1.52094572
B3=1.19198529
B4=1.33806304
B5=0.99113257
B6=0.988411
B7=1.07562771
B8=1.07562771
A1=116.77846355
A2=117.2054693
A3=118.91652643
A4=117.93023449
A5=122.24989856
A6=107.64416806
A7=107.64416806
D1=180.
D2=0.
D3=180.
D4=0.
D5=-121.22019265
D6=121.22019265
1,2,3,4,5,6,7,8,9,0
TZV
****
Cl
D 1 1.00
3.00000000
1.00000000
D 1 1.00
0.750000000 1.00000000
D 1 1.00
0.187500000 1.00000000
F 1 1.00
0.700000000 1.00000000
****
C
D 1 1.00
2.50400000
1.00000000
D 1 1.00
0.626000000 1.00000000
D 1 1.00
0.156500000 1.00000000
F 1 1.00
0.800000000 1.00000000
****
H
P 1 1.00
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****
O
D 1 1.00
5.16000000
1.00000000
D 1 1.00
1.29200000
1.00000000
D 1 1.00
0.322500000 1.00000000
F 1 1.00
1.40000000
1.00000000
****
N
D 1 1.00
3.65200000
1.00000000
D 1 1.00
0.913000000 1.00000000
D 1 1.00
0.228250000 1.00000000
F 1 1.00
1.00000000
1.00000000
****
--Link1--
%chk=2ClAcetamide
# B3PW91/6-311+G(df,pd) geom=check prop scf=tight
2-Chloroacetamide
0 1
|
|
|
|
|
|
|
-------------------------------------------------------------- |
|
|
|
|
|
|
%chk=2ClAcetamide
# B1LYP/Gen prop scf=tight
2-Chloroacetamide B3LYP/6-311++G(3df,2pd) opt str
with MP2/6-311+G(2d,p) correction for CCl
0 1
Cl
C,1,B1
C,2,B2,1,A1
O,3,B3,2,A2,1,D1,0
N,3,B4,2,A3,1,D2,0
H,5,B5,3,A4,2,D3,0
H,5,B6,3,A5,2,D4,0
H,2,B7,1,A6,3,D5,0
H,2,B8,1,A7,3,D6,0
Variables:
B1=1.7804
B2=1.52556433
B3=1.21544973
B4=1.3484757
B5=1.00552738
B6=1.00487456
B7=1.0853059
B8=1.0853059
A1=116.72384717
A2=117.48935008
A3=118.13272943
A4=118.44904438
A5=121.53269135
A6=107.21005534
A7=107.21005534
D1=180.
D2=0.
D3=180.
D4=0.
D5=-121.48086507
D6=121.48086507
1,2,3,4,5,6,7,8,9,0
TZV
****
Cl
D 1 1.00
3.00000000
1.00000000
D 1 1.00
0.750000000 1.00000000
D 1 1.00
0.187500000 1.00000000
F 1 1.00
0.700000000 1.00000000
****
C
D 1 1.00
2.50400000
1.00000000
D 1 1.00
0.626000000 1.00000000
D 1 1.00
0.156500000 1.00000000
F 1 1.00
0.800000000 1.00000000
****
H
P 1 1.00
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****
O
D 1 1.00
5.16000000
1.00000000
D 1 1.00
1.29200000
1.00000000
D 1 1.00
0.322500000 1.00000000
F 1 1.00
1.40000000
1.00000000
****
N
D 1 1.00
3.65200000
1.00000000
D 1 1.00
0.913000000 1.00000000
D 1 1.00
0.228250000 1.00000000
F 1 1.00
1.00000000
1.00000000
****
--Link1--
%chk=2ClAcetamide
# B3PW91/6-311+G(df,pd) geom=check prop scf=tight
2-Chloroacetamide
0 1
|
|
|
|
|
|
|
|
2ClAcetamide_zm.html |
|
|
|
Last modified: 13 Sept 2006 |
|
|
|
|
|
