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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	-132.686337
Energy at 298.15K	-132.690571
HF Energy	-132.408881
Nuclear repulsion energy	64.263331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3383	3246	10.99
2	A'	3263	3131	8.01
3	A'	3157	3029	5.86
4	A'	3071	2947	36.95
5	A'	1551	1488	15.15
6	A'	1502	1441	12.17
7	A'	1356	1301	26.14
8	A'	1217	1167	21.47
9	A'	1108	1063	10.67
10	A'	1018	977	10.62
11	A'	506	485	13.31
12	A"	1076	1032	0.04
13	A"	819	786	14.47
14	A"	726	696	144.26
15	A"	563	540	6.58

Atom	x (Å)	y (Å)
C1	0.000	0.425
C2	1.168	-0.349
N3	-1.199	-0.166
H4	0.108	1.520
H5	2.160	0.106
H6	1.093	-1.437
H7	-1.976	0.516

	C1	C2	N3	H4	H5	H6	H7
C1		1.4017	1.3371	1.1002	2.1831	2.1594	1.9776
C2	1.4017		2.3750	2.1487	1.0905	1.0908	3.2607
N3	1.3371	2.3750		2.1335	3.3700	2.6215	1.0327
H4	1.1002	2.1487	2.1335		2.4915	3.1168	2.3134
H5	2.1831	1.0905	3.3700	2.4915		1.8756	4.1554
H6	2.1594	1.0908	2.6215	3.1168	1.8756		3.6373
H7	1.9776	3.2607	1.0327	2.3134	4.1554	3.6373

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: CCD/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	121.828	C1	C2	H6	119.562
C1	N3	H7	112.504	C2	C1	N3	120.252
C2	C1	H4	117.869	N3	C1	H4	121.879
H5	C2	H6	118.610

	hartrees
Energy at 0K	-132.685353
Energy at 298.15K	-132.689572
HF Energy	-132.407862
Nuclear repulsion energy	64.171132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3324	3189	25.44
2	A'	3244	3113	12.13
3	A'	3156	3028	12.06
4	A'	3138	3011	10.12
5	A'	1541	1478	5.36
6	A'	1475	1416	2.46
7	A'	1380	1324	38.35
8	A'	1185	1137	51.61
9	A'	1139	1093	5.65
10	A'	1016	975	1.73
11	A'	500	480	10.46
12	A"	1100	1055	63.62
13	A"	826	793	80.83
14	A"	722	693	14.01
15	A"	539	518	0.42

Atom	x (Å)	y (Å)
C1	0.000	0.452
C2	1.149	-0.355
N3	-1.272	0.035
H4	0.127	1.538
H5	2.149	0.080
H6	1.080	-1.447
H7	-1.343	-1.000

	C1	C2	N3	H4	H5	H6	H7
C1		1.4039	1.3387	1.0940	2.1804	2.1841	1.9774
C2	1.4039		2.4523	2.1514	1.0905	1.0937	2.5736
N3	1.3387	2.4523		2.0540	3.4211	2.7799	1.0373
H4	1.0940	2.1514	2.0540		2.4922	3.1333	2.9333
H5	2.1804	1.0905	3.4211	2.4922		1.8639	3.6546
H6	2.1841	1.0937	2.7799	3.1333	1.8639		2.4634
H7	1.9774	2.5736	1.0373	2.9333	3.6546	2.4634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.375	C1	C2	H6	121.472
C1	N3	H7	112.037	C2	C1	N3	126.774
C2	C1	H4	118.398	N3	C1	H4	114.828
H5	C2	H6	117.153

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: CCD/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)