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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	-132.905444
Energy at 298.15K	-132.909657
HF Energy	-132.478371
Nuclear repulsion energy	64.629390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3327	1.08
2	A'	3316	3173	2.94
3	A'	3198	3059	4.04
4	A'	3112	2977	39.83
5	A'	1525	1459	16.98
6	A'	1463	1399	12.35
7	A'	1378	1318	15.27
8	A'	1230	1177	24.69
9	A'	1085	1038	5.13
10	A'	1008	964	9.12
11	A'	491	469	11.56
12	A"	1099	1052	0.03
13	A"	813	778	5.05
14	A"	715	684	97.98
15	A"	545	521	3.74

Atom	x (Å)	y (Å)
C1	0.000	0.421
C2	1.152	-0.392
N3	-1.193	-0.124
H4	0.154	1.515
H5	2.156	0.040
H6	1.034	-1.480
H7	-1.899	0.626

	C1	C2	N3	H4	H5	H6	H7
C1		1.4095	1.3121	1.1056	2.1898	2.1638	1.9103
C2	1.4095		2.3602	2.1527	1.0939	1.0945	3.2161
N3	1.3121	2.3602		2.1225	3.3540	2.6074	1.0301
H4	1.1056	2.1527	2.1225		2.4874	3.1223	2.2377
H5	2.1898	1.0939	3.3540	2.4874		1.8899	4.0978
H6	2.1638	1.0945	2.6074	3.1223	1.8899		3.6108
H7	1.9103	3.2161	1.0301	2.2377	4.0978	3.6108

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: CCD/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	121.517	C1	C2	H6	119.039
C1	N3	H7	108.701	C2	C1	N3	120.236
C2	C1	H4	117.210	N3	C1	H4	122.554
H5	C2	H6	119.444

	hartrees
Energy at 0K	-132.905148
Energy at 298.15K	-132.909361
HF Energy	-132.477990
Nuclear repulsion energy	64.639887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3281	7.76
2	A'	3298	3156	5.78
3	A'	3185	3047	2.68
4	A'	3165	3028	21.18
5	A'	1516	1451	5.89
6	A'	1458	1395	2.39
7	A'	1381	1321	29.87
8	A'	1230	1177	28.99
9	A'	1109	1061	22.99
10	A'	1000	956	0.41
11	A'	497	475	8.96
12	A"	1125	1076	48.17
13	A"	825	789	60.50
14	A"	719	687	1.45
15	A"	521	499	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.452
C2	1.127	-0.395
N3	-1.258	0.078
H4	0.181	1.539
H5	2.143	0.012
H6	1.005	-1.484
H7	-1.282	-0.956

	C1	C2	N3	H4	H5	H6	H7
C1		1.4096	1.3128	1.1020	2.1879	2.1820	1.9042
C2	1.4096		2.4315	2.1530	1.0944	1.0965	2.4734
N3	1.3128	2.4315		2.0510	3.4020	2.7503	1.0338
H4	1.1020	2.1530	2.0510		2.4868	3.1341	2.8922
H5	2.1879	1.0944	3.4020	2.4868		1.8796	3.5591
H6	2.1820	1.0965	2.7503	3.1341	1.8796		2.3476
H7	1.9042	2.4734	1.0338	2.8922	3.5591	2.3476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.278	C1	C2	H6	120.558
C1	N3	H7	107.889	C2	C1	N3	126.501
C2	C1	H4	117.489	N3	C1	H4	116.010
H5	C2	H6	118.164

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)