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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	-133.040639
Energy at 298.15K	-133.044871
HF Energy	-132.518410
Nuclear repulsion energy	65.264020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3365	1.63
2	A'	3304	3162	1.66
3	A'	3193	3056	4.14
4	A'	3113	2979	28.34
5	A'	1528	1463	13.92
6	A'	1473	1410	12.65
7	A'	1387	1328	13.20
8	A'	1236	1183	25.69
9	A'	1073	1027	4.35
10	A'	1015	972	10.05
11	A'	495	473	14.07
12	A"	1110	1063	0.22
13	A"	848	812	8.63
14	A"	722	691	104.37
15	A"	535	512	3.48

Atom	x (Å)	y (Å)
C1	0.000	0.415
C2	1.144	-0.387
N3	-1.183	-0.122
H4	0.142	1.496
H5	2.132	0.047
H6	1.037	-1.461
H7	-1.897	0.603

	C1	C2	N3	H4	H5	H6	H7
C1		1.3976	1.2990	1.0901	2.1636	2.1439	1.9059
C2	1.3976		2.3426	2.1331	1.0790	1.0797	3.1982
N3	1.2990	2.3426		2.0909	3.3195	2.5930	1.0169
H4	1.0901	2.1331	2.0909		2.4614	3.0896	2.2257
H5	2.1636	1.0790	3.3195	2.4614		1.8642	4.0669
H6	2.1439	1.0797	2.5930	3.0896	1.8642		3.5872
H7	1.9059	3.1982	1.0169	2.2257	4.0669	3.5872

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: CCD/aug-cc-pVTZ

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	121.238	C1	C2	H6	119.313
C1	N3	H7	110.171	C2	C1	N3	120.579
C2	C1	H4	117.534	N3	C1	H4	121.887
H5	C2	H6	119.448

	hartrees
Energy at 0K	-133.039656
Energy at 298.15K
HF Energy	-132.517520
Nuclear repulsion energy	65.287077

Atom	x (Å)	y (Å)
C1	0.000	0.450
C2	1.118	-0.388
N3	-1.244	0.071
H4	0.174	1.523
H5	2.119	0.016
H6	0.997	-1.463
H7	-1.289	-0.949

	C1	C2	N3	H4	H5	H6	H7
C1		1.3975	1.3007	1.0865	2.1634	2.1571	1.9023
C2	1.3975		2.4065	2.1316	1.0794	1.0813	2.4716
N3	1.3007	2.4065		2.0294	3.3639	2.7156	1.0206
H4	1.0865	2.1316	2.0294		2.4611	3.0969	2.8720
H5	2.1634	1.0794	3.3639	2.4611		1.8559	3.5420
H6	2.1571	1.0813	2.7156	3.0969	1.8559		2.3430
H7	1.9023	2.4716	1.0206	2.8720	3.5420	2.3430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.178	C1	C2	H6	120.428
C1	N3	H7	109.474	C2	C1	N3	126.180
C2	C1	H4	117.663	N3	C1	H4	116.157
H5	C2	H6	118.394

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)