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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	-132.971331
Energy at 298.15K	-132.975448
HF Energy	-132.512207
Nuclear repulsion energy	64.835543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3322	1.29
2	A'	3305	3157	4.53
3	A'	3194	3051	4.22
4	A'	3115	2975	37.12
5	A'	1536	1467	7.75
6	A'	1483	1417	2.92
7	A'	1370	1309	24.74
8	A'	1254	1198	7.77
9	A'	1114	1064	21.30
10	A'	1009	963	7.83
11	A'	496	473	12.27
12	A"	1039	992	0.60
13	A"	696	664	5.36
14	A"	658	629	115.22
15	A"	506	483	5.46

Atom	x (Å)	y (Å)
C1	0.000	0.419
C2	1.155	-0.376
N3	-1.193	-0.139
H4	0.128	1.503
H5	2.141	0.067
H6	1.059	-1.453
H7	-1.904	0.594

	C1	C2	N3	H4	H5	H6	H7
C1		1.4017	1.3171	1.0917	2.1693	2.1506	1.9122
C2	1.4017		2.3599	2.1410	1.0808	1.0816	3.2090
N3	1.3171	2.3599		2.1073	3.3402	2.6075	1.0213
H4	1.0917	2.1410	2.1073		2.4724	3.0992	2.2258
H5	2.1693	1.0808	3.3402	2.4724		1.8658	4.0790
H6	2.1506	1.0816	2.6075	3.0992	1.8658		3.6016
H7	1.9122	3.2090	1.0213	2.2258	4.0790	3.6016

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: QCISD/TZVP

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	121.281	C1	C2	H6	119.444
C1	N3	H7	109.061	C2	C1	N3	120.420
C2	C1	H4	117.804	N3	C1	H4	121.776
H5	C2	H6	119.275

	hartrees
Energy at 0K	-132.970133
Energy at 298.15K	-132.974211
HF Energy	-132.511117
Nuclear repulsion energy	64.854631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3276	9.24
2	A'	3289	3142	8.45
3	A'	3180	3038	3.20
4	A'	3170	3028	20.14
5	A'	1527	1459	4.39
6	A'	1476	1410	2.94
7	A'	1381	1320	15.03
8	A'	1237	1182	26.40
9	A'	1137	1087	22.23
10	A'	996	952	0.28
11	A'	497	475	9.94
12	A"	1062	1015	66.71
13	A"	670	640	46.92
14	A"	643	614	8.74
15	A"	476	455	0.14

Atom	x (Å)	y (Å)
C1	0.000	0.453
C2	1.129	-0.381
N3	-1.258	0.062
H4	0.161	1.529
H5	2.129	0.029
H6	1.018	-1.459
H7	-1.276	-0.963

	C1	C2	N3	H4	H5	H6	H7
C1		1.4035	1.3172	1.0876	2.1706	2.1662	1.9065
C2	1.4035		2.4271	2.1411	1.0810	1.0837	2.4746
N3	1.3172	2.4271		2.0406	3.3867	2.7371	1.0250
H4	1.0876	2.1411	2.0406		2.4742	3.1083	2.8766
H5	2.1706	1.0810	3.3867	2.4742		1.8571	3.5469
H6	2.1662	1.0837	2.7371	3.1083	1.8571		2.3474
H7	1.9065	2.4746	1.0250	2.8766	3.5469	2.3474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.231	C1	C2	H6	120.601
C1	N3	H7	108.330	C2	C1	N3	126.253
C2	C1	H4	117.964	N3	C1	H4	115.783
H5	C2	H6	118.168

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: QCISD/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)