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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	-132.917694
Energy at 298.15K	-132.921850
HF Energy	-132.478162
Nuclear repulsion energy	64.276208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3445	3305	1.86
2	A'	3299	3165	4.08
3	A'	3182	3053	3.74
4	A'	3100	2975	42.50
5	A'	1517	1455	9.83
6	A'	1460	1401	2.19
7	A'	1367	1311	28.17
8	A'	1243	1193	8.99
9	A'	1112	1067	20.22
10	A'	994	953	8.62
11	A'	482	462	10.72
12	A"	1046	1003	0.01
13	A"	774	743	3.60
14	A"	682	654	97.54
15	A"	521	500	3.86

Atom	x (Å)	y (Å)
C1	0.000	0.425
C2	1.160	-0.387
N3	-1.202	-0.135
H4	0.146	1.521
H5	2.164	0.051
H6	1.048	-1.476
H7	-1.909	0.617

	C1	C2	N3	H4	H5	H6	H7
C1		1.4160	1.3254	1.1057	2.1956	2.1707	1.9182
C2	1.4160		2.3754	2.1605	1.0947	1.0953	3.2289
N3	1.3254	2.3754		2.1346	3.3703	2.6191	1.0319
H4	1.1057	2.1605	2.1346		2.4961	3.1299	2.2445
H5	2.1956	1.0947	3.3703	2.4961		1.8916	4.1113
H6	2.1707	1.0953	2.6191	3.1299	1.8916		3.6224
H7	1.9182	3.2289	1.0319	2.2445	4.1113	3.6224

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: QCISD/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	121.448	C1	C2	H6	119.071
C1	N3	H7	108.274	C2	C1	N3	120.065
C2	C1	H4	117.384	N3	C1	H4	122.551
H5	C2	H6	119.481

	hartrees
Energy at 0K	-132.917591
Energy at 298.15K	-132.921737
HF Energy	-132.477740
Nuclear repulsion energy	64.291280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3397	3259	9.69
2	A'	3280	3147	7.63
3	A'	3168	3039	2.62
4	A'	3156	3028	22.09
5	A'	1505	1444	5.37
6	A'	1457	1398	3.47
7	A'	1384	1328	19.58
8	A'	1241	1191	27.25
9	A'	1137	1091	21.31
10	A'	985	945	0.39
11	A'	487	468	8.89
12	A"	1080	1036	49.48
13	A"	784	752	56.00
14	A"	682	654	1.02
15	A"	489	469	0.05

Atom	x (Å)	y (Å)
C1	0.000	0.456
C2	1.136	-0.392
N3	-1.268	0.072
H4	0.173	1.544
H5	2.152	0.018
H6	1.016	-1.483
H7	-1.279	-0.964

	C1	C2	N3	H4	H5	H6	H7
C1		1.4171	1.3249	1.1020	2.1957	2.1886	1.9109
C2	1.4171		2.4480	2.1621	1.0952	1.0975	2.4815
N3	1.3249	2.4480		2.0602	3.4200	2.7626	1.0358
H4	1.1020	2.1621	2.0602		2.4990	3.1421	2.8981
H5	2.1957	1.0952	3.4200	2.4990		1.8818	3.5681
H6	2.1886	1.0975	2.7626	3.1421	1.8818		2.3526
H7	1.9109	2.4815	1.0358	2.8981	3.5681	2.3526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.311	C1	C2	H6	120.463
C1	N3	H7	107.456	C2	C1	N3	126.411
C2	C1	H4	117.706	N3	C1	H4	115.883
H5	C2	H6	118.226

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)