Ethylisocyanate



# B3PW91/6-311+G(df,pd) prop scf=tight trans-CH3CH2NCO 0 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 O 4 B4 3 A3 1 D2 H 1 B5 2 A4 3 D3 H 1 B6 2 A5 3 D4 H 1 B7 2 A6 3 D5 H 2 B8 1 A7 3 D6 H 2 B9 1 A8 3 D7

r_o Heineking et al	r_s Heineking et al
B1 1.523 B2 1.441 B3 1.189 B4 1.184 B5 1.1018 B6 1.1018 B7 1.1018 B8 1.1018 B9 1.1018 A1 113.7 A2 138.2 A3 175.7 A4 109. A5 109. A6 109. A7 109. A8 109. D1 180. D2 180. D3 180. D4 -60.03722849 D5 60.03722852 D6 119.96268497 D7 -119.96268497	B1 1.531 B2 1.439 B3 1.188 B4 1.194 B5 1.10 B6 1.10 B7 1.10 B8 1.10 B9 1.10 A1 113.5 A2 138.8 A3 175.6 A4 109. A5 109. A6 109. A7 109. A8 109. D1 180. D2 180. D3 180. D4 -60.03722849 D5 60.03722852 D6 119.96268497 D7 -119.96268497

B3LYP/6-311+G(3df,3pd)	MP2/6-311+G(3df,3pd)
B1=1.52111945 B2=1.44870852 B3=1.1967936 B4=1.1717226 B5=1.09009968 B6=1.08934391 B7=1.08934391 B8=1.0918866 B9=1.0918866 A1=110.9727816 A2=139.97783845 A3=173.97493519 A4=109.88766883 A5=110.80558779 A6=110.80558779 A7=110.13679965 A8=110.13679965 D1=180. D2=180. D3=180. D4=-60.11620092 D5=60.11620092 D6=120.76396215 D7=-120.76396215	B1=1.51566951 B2=1.44719486 B3=1.2083934 B4=1.17825153 B5=1.08845064 B6=1.08749655 B7=1.08749655 B8=1.0899205 B9=1.0899205 A1=109.85921185 A2=137.66479556 A3=172.95952757 A4=110.02929699 A5=110.42464728 A6=110.42464728 A7=110.42013641 A8=110.42013641 D1=180. D2=180. D3=180. D4=-59.9850286 D5=59.9850286 D6=120.28392399 D7=-120.28392399

# B3PW91/6-311+G(df,pd) prop scf=tight cis-CH3CH2NCO 0 1 C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,1,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 H,2,B9,1,A8,3,D7,0

B3LYP/6-311+G(3df,3pd)	MP2/6-311+G(3df,3pd)
B1=1.52339083 B2=1.44495548 B3=1.19592996 B4=1.17257707 B5=1.09038588 B6=1.08998776 B7=1.08998776 B8=1.09097684 B9=1.09097684 A1=113.75749204 A2=140.76942578 A3=173.94017413 A4=109.88826094 A5=110.98137382 A6=110.98137382 A7=110.42849754 A8=110.42849754 D1=0. D2=180. D3=180. D4=-60.34559179 D5=60.34559179 D6=121.14957206 D7=-121.14957206	B1=1.51818359 B2=1.44388013 B3=1.20747397 B4=1.17900799 B5=1.08870771 B6=1.08832425 B7=1.08832425 B8=1.0889892 B9=1.0889892 A1=112.637213 A2=137.61990577 A3=173.06296088 A4=110.13706947 A5=110.49140395 A6=110.49140395 A7=110.68072722 A8=110.68072722 D1=0. D2=180. D3=180. D4=-60.1192468 D5=60.1192468 D6=120.60456584 D7=-120.60456584

		CH3CH2NCO_zm.html
		Last modified: 24 Feb 2014