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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	-132.915579
Energy at 298.15K	-132.919794
HF Energy	-132.491982
Nuclear repulsion energy	64.983793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3343	1.61
2	A'	3292	3144	4.45
3	A'	3179	3036	4.89
4	A'	3094	2955	40.62
5	A'	1540	1471	22.82
6	A'	1481	1414	13.85
7	A'	1393	1330	18.45
8	A'	1247	1191	23.25
9	A'	1078	1030	5.88
10	A'	1021	975	6.94
11	A'	502	479	13.92
12	A"	1105	1056	0.05
13	A"	800	764	2.51
14	A"	719	687	134.94
15	A"	543	518	4.84

Atom	x (Å)	y (Å)
C1	0.000	0.418
C2	1.148	-0.389
N3	-1.188	-0.122
H4	0.146	1.505
H5	2.145	0.038
H6	1.034	-1.468
H7	-1.899	0.609

	C1	C2	N3	H4	H5	H6	H7
C1		1.4033	1.3049	1.0972	2.1786	2.1515	1.9086
C2	1.4033		2.3508	2.1432	1.0848	1.0852	3.2063
N3	1.3049	2.3508		2.1046	3.3367	2.5980	1.0203
H4	1.0972	2.1432	2.1046		2.4799	3.1037	2.2330
H5	2.1786	1.0848	3.3367	2.4799		1.8715	4.0843
H6	2.1515	1.0852	2.5980	3.1037	1.8715		3.5946
H7	1.9086	3.2063	1.0203	2.2330	4.0843	3.5946

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: CCD/6-311G*

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	121.708	C1	C2	H6	119.113
C1	N3	H7	109.734	C2	C1	N3	120.418
C2	C1	H4	117.459	N3	C1	H4	122.123
H5	C2	H6	119.179

	hartrees
Energy at 0K	-132.914448
Energy at 298.15K	-132.918654
HF Energy	-132.491091
Nuclear repulsion energy	64.961131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3449	3294	9.68
2	A'	3274	3127	7.99
3	A'	3166	3024	3.50
4	A'	3152	3010	21.22
5	A'	1528	1459	7.93
6	A'	1473	1406	3.40
7	A'	1394	1331	33.64
8	A'	1241	1185	32.80
9	A'	1096	1047	24.33
10	A'	1009	964	0.46
11	A'	506	484	9.03
12	A"	1123	1073	63.83
13	A"	815	778	77.89
14	A"	710	678	0.31
15	A"	521	497	0.02

Atom	x (Å)	y (Å)
C1	0.000	0.450
C2	1.124	-0.391
N3	-1.252	0.075
H4	0.171	1.529
H5	2.131	0.013
H6	1.013	-1.473
H7	-1.296	-0.948

	C1	C2	N3	H4	H5	H6	H7
C1		1.4039	1.3068	1.0928	2.1752	2.1732	1.9064
C2	1.4039		2.4212	2.1438	1.0851	1.0875	2.4833
N3	1.3068	2.4212		2.0346	3.3833	2.7430	1.0242
H4	1.0928	2.1438	2.0346		2.4778	3.1179	2.8793
H5	2.1752	1.0851	3.3833	2.4778		1.8598	3.5592
H6	2.1732	1.0875	2.7430	3.1179	1.8598		2.3675
H7	1.9064	2.4833	1.0242	2.8793	3.5592	2.3675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.317	C1	C2	H6	120.931
C1	N3	H7	109.140	C2	C1	N3	126.522
C2	C1	H4	117.800	N3	C1	H4	115.678
H5	C2	H6	117.752

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: CCD/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)