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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	-132.970507
Energy at 298.15K	-132.974743
HF Energy	-132.481837
Nuclear repulsion energy	65.195876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3536	3349	0.13
2	A'	3340	3163	1.37
3	A'	3225	3055	2.62
4	A'	3138	2972	30.93
5	A'	1530	1450	16.18
6	A'	1477	1399	15.77
7	A'	1389	1316	14.80
8	A'	1245	1179	28.20
9	A'	1077	1020	4.51
10	A'	1020	966	9.43
11	A'	492	466	13.13
12	A"	1123	1064	0.45
13	A"	843	798	7.05
14	A"	729	691	99.62
15	A"	553	524	3.28

Atom	x (Å)	y (Å)
C1	0.000	0.416
C2	1.144	-0.387
N3	-1.184	-0.123
H4	0.147	1.499
H5	2.136	0.042
H6	1.035	-1.463
H7	-1.894	0.609

	C1	C2	N3	H4	H5	H6	H7
C1		1.3981	1.3011	1.0924	2.1684	2.1452	1.9037
C2	1.3981		2.3435	2.1330	1.0806	1.0812	3.1972
N3	1.3011	2.3435		2.0981	3.3243	2.5925	1.0191
H4	1.0924	2.1330	2.0981		2.4648	3.0916	2.2269
H5	2.1684	1.0806	3.3243	2.4648		1.8647	4.0695
H6	2.1452	1.0812	2.5925	3.0916	1.8647		3.5875
H7	1.9037	3.1972	1.0191	2.2269	4.0695	3.5875

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: CCD/6-31G(2df,p)

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	121.518	C1	C2	H6	119.271
C1	N3	H7	109.673	C2	C1	N3	120.465
C2	C1	H4	117.314	N3	C1	H4	122.222
H5	C2	H6	119.211

	hartrees
Energy at 0K	-132.970156
Energy at 298.15K	-132.974395
HF Energy	-132.481431
Nuclear repulsion energy	65.204915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3491	3307	2.36
2	A'	3322	3146	3.30
3	A'	3212	3043	1.66
4	A'	3190	3022	15.87
5	A'	1528	1447	6.67
6	A'	1473	1395	1.21
7	A'	1397	1323	30.89
8	A'	1234	1169	32.77
9	A'	1104	1046	29.23
10	A'	1011	957	0.28
11	A'	503	476	8.85
12	A"	1149	1088	41.15
13	A"	856	811	68.38
14	A"	738	699	2.96
15	A"	528	500	0.03

Atom	x (Å)	y (Å)
C1	0.000	0.449
C2	1.119	-0.390
N3	-1.247	0.075
H4	0.177	1.523
H5	2.123	0.012
H6	1.003	-1.466
H7	-1.289	-0.947

	C1	C2	N3	H4	H5	H6	H7
C1		1.3984	1.3020	1.0889	2.1677	2.1618	1.9002
C2	1.3984		2.4114	2.1322	1.0811	1.0831	2.4721
N3	1.3020	2.4114		2.0315	3.3708	2.7268	1.0225
H4	1.0889	2.1322	2.0315		2.4641	3.1014	2.8727
H5	2.1677	1.0811	3.3708	2.4641		1.8548	3.5445
H6	2.1618	1.0831	2.7268	3.1014	1.8548		2.3499
H7	1.9002	2.4721	1.0225	2.8727	3.5445	2.3499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.376	C1	C2	H6	120.657
C1	N3	H7	109.070	C2	C1	N3	126.455
C2	C1	H4	117.475	N3	C1	H4	116.069
H5	C2	H6	117.967

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: CCD/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)