Methyl Formate CH3-O-CHO ropt = MP2/aug-cc-pVTZ
0 1
O
C,1,B1
C,1,B2,2,A1
O,2,B3,1,A2,3,D1,0
H,2,B4,1,A3,4,D2,0
H,3,B5,1,A4,2,D3,0
H,3,B6,1,A5,2,D4,0
H,3,B7,1,A6,2,D5,0
Variables:
B1=1.34026577
B2=1.43887385
B3=1.20791938
B4=1.09346252
B5=1.08373273
B6=1.08723579
B7=1.08723579
A1=113.97220028
A2=125.59787061
A3=109.2381696
A4=105.44483542
A5=110.16044778
A6=110.16044778
D1=0.
D2=180.
D3=180.
D4=60.31568859
D5=-60.31568859
Methyl Formate CH3-O-CHO ropt Senet et al
Astrophys J 2005 ropt = MP2/cc-pVQZ
0 1
O
C 1 B1
C 1 B2 2 A1
O 2 B3 1 A2 3 D1
H 2 B4 1 A3 4 D2
H 3 B5 1 A4 2 D3
H 3 B6 1 A5 2 D4
H 3 B7 1 A6 2 D5
B1 1.3370
B2 1.4344
B3 1.2035
B4 1.0922
B5 1.0817
B6 1.0851
B7 1.0851
A1 114.0
A2 125.6
A3 109.2
A4 105.5
A5 110.3
A6 110.3
D1 0.0
D2 180.0
D3 180.0
D4 60.3
D5 -60.3
Methyl Formate CH3-O-CHO re(SE) Demaison et al (2009? 2010?)
0 1
O
C 1 B1
C 1 B2 2 A1
O 2 B3 1 A2 3 D1
H 2 B4 1 A3 4 D2
H 3 B5 1 A4 2 D3
H 3 B6 1 A5 2 D4
H 3 B7 1 A6 2 D5
B1 1.3345
B2 1.4341
B3 1.2005
B4 1.0930
B5 1.0793
B6 1.0871
B7 1.0871
A1 114.32
A2 125.50
A3 109.60
A4 106.05
A5 110.19
A6 110.19
D1 0.0
D2 180.0
D3 180.0
D4 60.28
D5 -60.28