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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	-132.863619
Energy at 298.15K	-132.867846
HF Energy	-132.464668
Nuclear repulsion energy	65.040324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3277	1.70
2	A'	3345	3139	3.36
3	A'	3236	3037	3.95
4	A'	3138	2945	38.00
5	A'	1560	1464	17.81
6	A'	1499	1407	15.44
7	A'	1404	1318	16.04
8	A'	1253	1176	29.21
9	A'	1096	1029	4.86
10	A'	1032	968	8.63
11	A'	505	474	13.63
12	A"	1109	1041	0.45
13	A"	814	764	5.02
14	A"	729	684	129.37
15	A"	552	518	3.52

Atom	x (Å)	y (Å)
C1	0.000	0.420
C2	1.146	-0.382
N3	-1.185	-0.131
H4	0.142	1.506
H5	2.141	0.047
H6	1.039	-1.460
H7	-1.905	0.597

	C1	C2	N3	H4	H5	H6	H7
C1		1.3985	1.3068	1.0954	2.1732	2.1479	1.9136
C2	1.3985		2.3443	2.1383	1.0833	1.0836	3.2045
N3	1.3068	2.3443		2.1074	3.3306	2.5906	1.0244
H4	1.0954	2.1383	2.1074		2.4751	3.0988	2.2400
H5	2.1732	1.0833	3.3306	2.4751		1.8668	4.0836
H6	2.1479	1.0836	2.5906	3.0988	1.8668		3.5917
H7	1.9136	3.2045	1.0244	2.2400	4.0836	3.5917

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP3/6-31G*

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	121.724	C1	C2	H6	119.306
C1	N3	H7	109.753	C2	C1	N3	120.083
C2	C1	H4	117.533	N3	C1	H4	122.384
H5	C2	H6	118.970

	hartrees
Energy at 0K	-132.862899
Energy at 298.15K	-132.867119
HF Energy	-132.464094
Nuclear repulsion energy	65.019122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3441	3230	9.36
2	A'	3327	3122	6.36
3	A'	3222	3024	2.66
4	A'	3201	3005	19.83
5	A'	1551	1456	6.44
6	A'	1489	1398	2.06
7	A'	1405	1319	33.93
8	A'	1246	1169	34.60
9	A'	1118	1050	27.79
10	A'	1023	960	0.62
11	A'	509	478	9.32
12	A"	1135	1065	55.44
13	A"	826	776	80.21
14	A"	726	681	1.81
15	A"	527	495	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.450
C2	1.123	-0.385
N3	-1.251	0.069
H4	0.167	1.528
H5	2.128	0.020
H6	1.015	-1.465
H7	-1.290	-0.958

	C1	C2	N3	H4	H5	H6	H7
C1		1.3994	1.3080	1.0909	2.1714	2.1675	1.9102
C2	1.3994		2.4170	2.1388	1.0836	1.0859	2.4805
N3	1.3080	2.4170		2.0348	3.3798	2.7361	1.0280
H4	1.0909	2.1388	2.0348		2.4747	3.1113	2.8821
H5	2.1714	1.0836	3.3798	2.4747		1.8561	3.5557
H6	2.1675	1.0859	2.7361	3.1113	1.8561		2.3598
H7	1.9102	2.4805	1.0280	2.8821	3.5557	2.3598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.458	C1	C2	H6	120.898
C1	N3	H7	109.133	C2	C1	N3	126.416
C2	C1	H4	117.841	N3	C1	H4	115.743
H5	C2	H6	117.643

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)