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

	hartrees
Energy at 0K	-131.976261
Energy at 298.15K	-131.980505
HF Energy	-131.719969
Nuclear repulsion energy	64.480113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3150	10.44
2	A'	3310	3115	5.83
3	A'	3208	3020	4.01
4	A'	3115	2932	35.14
5	A'	1570	1478	9.52
6	A'	1527	1438	15.41
7	A'	1362	1282	39.00
8	A'	1205	1135	15.13
9	A'	1093	1029	6.77
10	A'	1014	954	13.64
11	A'	504	474	12.27
12	A"	1077	1014	0.41
13	A"	826	777	21.07
14	A"	721	679	125.14
15	A"	574	540	11.75

Atom	x (Å)	y (Å)
C1	0.000	0.424
C2	1.166	-0.340
N3	-1.197	-0.175
H4	0.112	1.511
H5	2.147	0.116
H6	1.090	-1.421
H7	-1.964	0.517

	C1	C2	N3	H4	H5	H6	H7
C1		1.3941	1.3385	1.0921	2.1688	2.1425	1.9662
C2	1.3941		2.3683	2.1300	1.0823	1.0828	3.2449
N3	1.3385	2.3683		2.1340	3.3564	2.6037	1.0330
H4	1.0921	2.1300	2.1340		2.4669	3.0899	2.3015
H5	2.1688	1.0823	3.3564	2.4669		1.8654	4.1304
H6	2.1425	1.0828	2.6037	3.0899	1.8654		3.6163
H7	1.9662	3.2449	1.0330	2.3015	4.1304	3.6163

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: CISD/3-21G

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	121.772	C1	C2	H6	119.242
C1	N3	H7	111.368	C2	C1	N3	120.139
C2	C1	H4	117.389	N3	C1	H4	122.472
H5	C2	H6	118.986

	hartrees
Energy at 0K	-131.976769
Energy at 298.15K	-131.981013
HF Energy	-131.720130
Nuclear repulsion energy	64.400665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3102	33.76
2	A'	3289	3096	0.46
3	A'	3197	3009	4.89
4	A'	3188	3001	13.62
5	A'	1576	1484	5.67
6	A'	1498	1410	5.24
7	A'	1404	1321	49.26
8	A'	1173	1104	46.53
9	A'	1119	1053	0.64
10	A'	1020	960	0.28
11	A'	509	479	9.43
12	A"	1108	1043	55.73
13	A"	841	792	78.48
14	A"	723	681	11.56
15	A"	550	518	0.36

Atom	x (Å)	y (Å)
C1	0.000	0.448
C2	1.147	-0.346
N3	-1.272	0.029
H4	0.130	1.526
H5	2.135	0.096
H6	1.084	-1.430
H7	-1.322	-1.007

	C1	C2	N3	H4	H5	H6	H7
C1		1.3949	1.3395	1.0863	2.1638	2.1687	1.9663
C2	1.3949		2.4480	2.1309	1.0825	1.0856	2.5559
N3	1.3395	2.4480		2.0514	3.4079	2.7721	1.0377
H4	1.0863	2.1309	2.0514		2.4631	3.1068	2.9204
H5	2.1638	1.0825	3.4079	2.4631		1.8524	3.6289
H6	2.1687	1.0856	2.7721	3.1068	1.8524		2.4437
H7	1.9663	2.5559	1.0377	2.9204	3.6289	2.4437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.197	C1	C2	H6	121.424
C1	N3	H7	110.976	C2	C1	N3	127.075
C2	C1	H4	117.835	N3	C1	H4	115.090
H5	C2	H6	117.379

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: CISD/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)