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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	²A^"
1	2	no	CS trans	²A^"

	hartrees
Energy at 0K	-132.879840
Energy at 298.15K	-132.884004
HF Energy	-132.464554
Nuclear repulsion energy	64.632269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3433	3242	3.96
2	A'	3303	3119	5.43
3	A'	3198	3020	3.96
4	A'	3107	2934	40.03
5	A'	1545	1459	10.72
6	A'	1491	1408	3.56
7	A'	1390	1313	29.18
8	A'	1266	1196	10.79
9	A'	1125	1063	21.77
10	A'	1015	959	7.66
11	A'	495	467	12.50
12	A"	1051	993	0.33
13	A"	774	731	3.10
14	A"	694	655	126.95
15	A"	526	497	3.24

Atom	x (Å)	y (Å)
C1	0.000	0.424
C2	1.156	-0.377
N3	-1.194	-0.141
H4	0.133	1.513
H5	2.150	0.059
H6	1.055	-1.458
H7	-1.916	0.591

	C1	C2	N3	H4	H5	H6	H7
C1		1.4059	1.3205	1.0972	2.1809	2.1576	1.9234
C2	1.4059		2.3613	2.1484	1.0858	1.0861	3.2206
N3	1.3205	2.3613		2.1201	3.3499	2.6065	1.0279
H4	1.0972	2.1484	2.1201		2.4861	3.1108	2.2473
H5	2.1809	1.0858	3.3499	2.4861		1.8712	4.1009
H6	2.1576	1.0861	2.6065	3.1108	1.8712		3.6093
H7	1.9234	3.2206	1.0279	2.2473	4.1009	3.6093

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: CCSD/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.619	C1	C2	H6	119.401
C1	N3	H7	109.347	C2	C1	N3	119.988
C2	C1	H4	117.733	N3	C1	H4	122.279
H5	C2	H6	118.980

	hartrees
Energy at 0K	-132.879321
Energy at 298.15K	-132.883472
HF Energy	-132.463938
Nuclear repulsion energy	64.614023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3386	3197	12.93
2	A'	3285	3102	8.92
3	A'	3183	3006	2.57
4	A'	3170	2993	21.83
5	A'	1534	1449	5.25
6	A'	1485	1403	3.48
7	A'	1403	1325	21.92
8	A'	1257	1187	31.28
9	A'	1150	1086	25.03
10	A'	1006	950	0.57
11	A'	500	472	9.20
12	A"	1086	1025	56.21
13	A"	785	741	73.86
14	A"	688	649	1.26
15	A"	495	467	0.03

Atom	x (Å)	y (Å)
C1	0.000	0.453
C2	1.133	-0.383
N3	-1.262	0.064
H4	0.160	1.534
H5	2.139	0.027
H6	1.027	-1.466
H7	-1.291	-0.967

	C1	C2	N3	H4	H5	H6	H7
C1		1.4078	1.3203	1.0928	2.1808	2.1770	1.9195
C2	1.4078		2.4356	2.1496	1.0861	1.0885	2.4934
N3	1.3203	2.4356		2.0452	3.4005	2.7533	1.0314
H4	1.0928	2.1496	2.0452		2.4875	3.1232	2.8918
H5	2.1808	1.0861	3.4005	2.4875		1.8611	3.5710
H6	2.1770	1.0885	2.7533	3.1232	1.8611		2.3718
H7	1.9195	2.4934	1.0314	2.8918	3.5710	2.3718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.423	C1	C2	H6	120.878
C1	N3	H7	108.800	C2	C1	N3	126.421
C2	C1	H4	118.008	N3	C1	H4	115.571
H5	C2	H6	117.700

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: CCSD/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)