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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	-132.948125
Energy at 298.15K	-132.952334
HF Energy	-132.500860
Nuclear repulsion energy	64.990358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3356	0.23
2	A'	3306	3158	3.93
3	A'	3192	3049	4.44
4	A'	3107	2967	39.01
5	A'	1532	1463	16.67
6	A'	1475	1409	12.87
7	A'	1382	1320	14.88
8	A'	1238	1182	25.40
9	A'	1073	1024	5.54
10	A'	1013	968	8.73
11	A'	497	474	12.79
12	A"	1104	1054	0.00
13	A"	795	759	3.92
14	A"	711	679	111.69
15	A"	539	515	4.04

Atom	x (Å)	y (Å)
C1	0.000	0.418
C2	1.147	-0.391
N3	-1.188	-0.122
H4	0.149	1.504
H5	2.143	0.037
H6	1.031	-1.470
H7	-1.893	0.617

	C1	C2	N3	H4	H5	H6	H7
C1		1.4042	1.3049	1.0960	2.1767	2.1512	1.9030
C2	1.4042		2.3508	2.1421	1.0841	1.0846	3.2029
N3	1.3049	2.3508		2.1050	3.3349	2.5965	1.0210
H4	1.0960	2.1421	2.1050		2.4753	3.1017	2.2263
H5	2.1767	1.0841	3.3349	2.4753		1.8727	4.0772
H6	2.1512	1.0846	2.5965	3.1017	1.8727		3.5921
H7	1.9030	3.2029	1.0210	2.2263	4.0772	3.5921

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	121.510	C1	C2	H6	119.060
C1	N3	H7	109.205	C2	C1	N3	120.350
C2	C1	H4	117.377	N3	C1	H4	122.273
H5	C2	H6	119.430

	hartrees
Energy at 0K	-132.947298
Energy at 298.15K	-132.951505
HF Energy	-132.500140
Nuclear repulsion energy	64.998154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3466	3311	6.21
2	A'	3289	3142	7.14
3	A'	3180	3037	3.22
4	A'	3160	3018	21.10
5	A'	1526	1458	6.04
6	A'	1468	1402	2.54
7	A'	1383	1321	29.29
8	A'	1233	1178	30.38
9	A'	1095	1046	23.75
10	A'	1004	959	0.15
11	A'	502	479	9.41
12	A"	1127	1076	53.79
13	A"	805	769	65.52
14	A"	711	679	0.84
15	A"	519	496	0.15

Atom	x (Å)	y (Å)
C1	0.000	0.451
C2	1.122	-0.393
N3	-1.252	0.076
H4	0.176	1.529
H5	2.129	0.011
H6	1.002	-1.473
H7	-1.280	-0.949

	C1	C2	N3	H4	H5	H6	H7
C1		1.4041	1.3067	1.0920	2.1740	2.1693	1.8972
C2	1.4041		2.4196	2.1417	1.0844	1.0866	2.4663
N3	1.3067	2.4196		2.0374	3.3811	2.7344	1.0247
H4	1.0920	2.1417	2.0374		2.4733	3.1130	2.8741
H5	2.1740	1.0844	3.3811	2.4733		1.8625	3.5418
H6	2.1693	1.0866	2.7344	3.1130	1.8625		2.3422
H7	1.8972	2.4663	1.0247	2.8741	3.5418	2.3422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.233	C1	C2	H6	120.600
C1	N3	H7	108.320	C2	C1	N3	126.360
C2	C1	H4	117.642	N3	C1	H4	115.998
H5	C2	H6	118.167

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)