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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	-132.901394
Energy at 298.15K	-132.905616
HF Energy	-132.478442
Nuclear repulsion energy	64.705226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3318	0.60
2	A'	3334	3160	2.58
3	A'	3214	3047	3.71
4	A'	3126	2963	40.03
5	A'	1528	1449	17.68
6	A'	1464	1388	13.93
7	A'	1381	1309	14.67
8	A'	1231	1167	25.89
9	A'	1078	1022	4.01
10	A'	1010	958	9.47
11	A'	492	466	11.80
12	A"	1107	1050	0.02
13	A"	819	776	5.58
14	A"	719	682	98.75
15	A"	548	519	3.90

Atom	x (Å)	y (Å)
C1	0.000	0.420
C2	1.150	-0.393
N3	-1.192	-0.124
H4	0.155	1.514
H5	2.154	0.038
H6	1.030	-1.479
H7	-1.896	0.626

	C1	C2	N3	H4	H5	H6	H7
C1		1.4085	1.3102	1.1045	2.1879	2.1610	1.9073
C2	1.4085		2.3573	2.1505	1.0926	1.0933	3.2121
N3	1.3102	2.3573		2.1205	3.3500	2.6027	1.0286
H4	1.1045	2.1505	2.1205		2.4848	3.1185	2.2355
H5	2.1879	1.0926	3.3500	2.4848		1.8885	4.0929
H6	2.1610	1.0933	2.6027	3.1185	1.8885		3.6048
H7	1.9073	3.2121	1.0286	2.2355	4.0929	3.6048

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP3/cc-pVDZ

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	121.526	C1	C2	H6	118.954
C1	N3	H7	108.683	C2	C1	N3	120.201
C2	C1	H4	117.180	N3	C1	H4	122.619
H5	C2	H6	119.520

	hartrees
Energy at 0K	-132.901114
Energy at 298.15K	-132.905333
HF Energy	-132.478065
Nuclear repulsion energy	64.717618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3449	3269	7.19
2	A'	3316	3143	5.39
3	A'	3201	3034	2.37
4	A'	3181	3016	20.73
5	A'	1519	1440	6.22
6	A'	1459	1383	2.42
7	A'	1383	1311	30.28
8	A'	1231	1167	30.67
9	A'	1102	1044	23.78
10	A'	1002	950	0.33
11	A'	497	471	9.10
12	A"	1132	1073	48.82
13	A"	830	787	61.39
14	A"	723	686	1.52
15	A"	524	497	0.09

Atom	x (Å)	y (Å)
C1	0.000	0.452
C2	1.125	-0.395
N3	-1.257	0.078
H4	0.181	1.538
H5	2.141	0.010
H6	1.001	-1.483
H7	-1.279	-0.954

	C1	C2	N3	H4	H5	H6	H7
C1		1.4084	1.3111	1.1007	2.1859	2.1790	1.9010
C2	1.4084		2.4282	2.1509	1.0931	1.0954	2.4683
N3	1.3111	2.4282		2.0492	3.3979	2.7449	1.0326
H4	1.1007	2.1509	2.0492		2.4847	3.1304	2.8886
H5	2.1859	1.0931	3.3979	2.4847		1.8782	3.5528
H6	2.1790	1.0954	2.7449	3.1304	1.8782		2.3405
H7	1.9010	2.4683	1.0326	2.8886	3.5528	2.3405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.298	C1	C2	H6	120.470
C1	N3	H7	107.825	C2	C1	N3	126.440
C2	C1	H4	117.486	N3	C1	H4	116.074
H5	C2	H6	118.231

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP3/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)