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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	-132.881242
Energy at 298.15K	-132.885402
HF Energy	-132.464523
Nuclear repulsion energy	64.590410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3266	4.32
2	A'	3300	3143	5.66
3	A'	3195	3043	4.15
4	A'	3105	2957	40.73
5	A'	1545	1471	10.12
6	A'	1489	1418	3.68
7	A'	1386	1320	29.44
8	A'	1265	1205	9.81
9	A'	1128	1074	22.27
10	A'	1013	965	7.77
11	A'	494	470	12.37
12	A"	1047	997	0.26
13	A"	771	735	3.36
14	A"	691	658	126.38
15	A"	526	501	3.53

Atom	x (Å)	y (Å)
C1	0.000	0.424
C2	1.157	-0.375
N3	-1.195	-0.143
H4	0.132	1.513
H5	2.151	0.062
H6	1.058	-1.457
H7	-1.918	0.589

	C1	C2	N3	H4	H5	H6	H7
C1		1.4061	1.3224	1.0973	2.1811	2.1581	1.9247
C2	1.4061		2.3631	2.1489	1.0860	1.0863	3.2220
N3	1.3224	2.3631		2.1219	3.3520	2.6080	1.0282
H4	1.0973	2.1489	2.1219		2.4865	3.1114	2.2485
H5	2.1811	1.0860	3.3520	2.4865		1.8716	4.1025
H6	2.1581	1.0863	2.6080	3.1114	1.8716		3.6107
H7	1.9247	3.2220	1.0282	2.2485	4.1025	3.6107

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: QCISD/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	121.608	C1	C2	H6	119.407
C1	N3	H7	109.297	C2	C1	N3	119.984
C2	C1	H4	117.741	N3	C1	H4	122.275
H5	C2	H6	118.985

	hartrees
Energy at 0K	-132.880791
Energy at 298.15K	-132.884938
HF Energy	-132.463900
Nuclear repulsion energy	64.570808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3381	3220	13.44
2	A'	3282	3126	9.29
3	A'	3180	3028	2.71
4	A'	3167	3016	22.27
5	A'	1533	1460	5.12
6	A'	1484	1413	3.60
7	A'	1401	1334	22.30
8	A'	1256	1196	28.92
9	A'	1153	1098	26.20
10	A'	1004	957	0.59
11	A'	499	475	9.20
12	A"	1082	1031	56.00
13	A"	783	745	73.56
14	A"	685	652	1.43
15	A"	494	470	0.05

Atom	x (Å)	y (Å)
C1	0.000	0.453
C2	1.134	-0.381
N3	-1.263	0.062
H4	0.159	1.535
H5	2.140	0.029
H6	1.030	-1.465
H7	-1.291	-0.969

	C1	C2	N3	H4	H5	H6	H7
C1		1.4081	1.3221	1.0929	2.1812	2.1775	1.9206
C2	1.4081		2.4377	2.1501	1.0863	1.0887	2.4947
N3	1.3221	2.4377		2.0466	3.4028	2.7552	1.0318
H4	1.0929	2.1501	2.0466		2.4880	3.1238	2.8928
H5	2.1812	1.0863	3.4028	2.4880		1.8615	3.5726
H6	2.1775	1.0887	2.7552	3.1238	1.8615		2.3730
H7	1.9206	2.4947	1.0318	2.8928	3.5726	2.3730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.420	C1	C2	H6	120.876
C1	N3	H7	108.727	C2	C1	N3	126.445
C2	C1	H4	118.014	N3	C1	H4	115.541
H5	C2	H6	117.704

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)