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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	-133.169605
Energy at 298.15K	-133.173787
HF Energy	-133.028935
Nuclear repulsion energy	64.859653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3332	0.92
2	A'	3324	3161	3.22
3	A'	3209	3052	3.55
4	A'	3107	2955	44.85
5	A'	1531	1456	6.91
6	A'	1487	1414	0.69
7	A'	1378	1311	33.16
8	A'	1261	1199	7.34
9	A'	1111	1057	23.64
10	A'	1011	962	10.91
11	A'	494	470	13.96
12	A"	1064	1012	0.23
13	A"	811	771	11.84
14	A"	689	655	129.21
15	A"	522	496	4.54

Atom	x (Å)	y (Å)
C1	0.000	0.418
C2	1.154	-0.380
N3	-1.192	-0.133
H4	0.136	1.503
H5	2.141	0.061
H6	1.055	-1.457
H7	-1.912	0.591

	C1	C2	N3	H4	H5	H6	H7
C1		1.4029	1.3132	1.0935	2.1705	2.1516	1.9198
C2	1.4029		2.3590	2.1402	1.0811	1.0818	3.2160
N3	1.3132	2.3590		2.1072	3.3387	2.6085	1.0212
H4	1.0935	2.1402	2.1072		2.4694	3.0995	2.2418
H5	2.1705	1.0811	3.3387	2.4694		1.8665	4.0875
H6	2.1516	1.0818	2.6085	3.0995	1.8665		3.6057
H7	1.9198	3.2160	1.0212	2.2418	4.0875	3.6057

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: B2PLYP=FULL/6-31+G**

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	121.270	C1	C2	H6	119.426
C1	N3	H7	110.021	C2	C1	N3	120.543
C2	C1	H4	117.500	N3	C1	H4	121.958
H5	C2	H6	119.304

	hartrees
Energy at 0K	-133.168296
Energy at 298.15K	-133.172459
HF Energy	-133.027665
Nuclear repulsion energy	64.855622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3281	6.00
2	A'	3305	3143	6.85
3	A'	3194	3037	3.67
4	A'	3176	3020	19.49
5	A'	1524	1449	5.43
6	A'	1473	1401	2.56
7	A'	1393	1325	5.96
8	A'	1247	1186	36.69
9	A'	1139	1083	28.31
10	A'	998	950	0.33
11	A'	497	473	9.82
12	A"	1098	1044	58.56
13	A"	814	774	77.91
14	A"	691	658	4.79
15	A"	486	462	0.04

Atom	x (Å)	y (Å)
C1	0.000	0.450
C2	1.130	-0.384
N3	-1.256	0.067
H4	0.165	1.527
H5	2.130	0.027
H6	1.021	-1.462
H7	-1.299	-0.958

	C1	C2	N3	H4	H5	H6	H7
C1		1.4043	1.3138	1.0887	2.1718	2.1683	1.9157
C2	1.4043		2.4283	2.1404	1.0816	1.0838	2.4954
N3	1.3138	2.4283		2.0375	3.3868	2.7433	1.0251
H4	1.0887	2.1404	2.0375		2.4722	3.1092	2.8833
H5	2.1718	1.0816	3.3868	2.4722		1.8568	3.5677
H6	2.1683	1.0838	2.7433	3.1092	1.8568		2.3745
H7	1.9157	2.4954	1.0251	2.8833	3.5677	2.3745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.223	C1	C2	H6	120.711
C1	N3	H7	109.363	C2	C1	N3	126.563
C2	C1	H4	117.748	N3	C1	H4	115.689
H5	C2	H6	118.066

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)