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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	-132.893926
Energy at 298.15K	-132.898065
HF Energy	-132.464283
Nuclear repulsion energy	64.488941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3397	3259
2	A'	3284	3151
3	A'	3178	3049
4	A'	3080	2955
5	A'	1536	1473
6	A'	1480	1420
7	A'	1377	1321
8	A'	1261	1209
9	A'	1122	1076
10	A'	1006	965
11	A'	489	469
12	A"	1037	995
13	A"	762	731
14	A"	683	655
15	A"	520	499

Atom	x (Å)	y (Å)
C1	0.000	0.426
C2	1.158	-0.376
N3	-1.196	-0.144
H4	0.133	1.517
H5	2.153	0.062
H6	1.058	-1.459
H7	-1.920	0.589

	C1	C2	N3	H4	H5	H6	H7
C1		1.4083	1.3249	1.0993	2.1839	2.1612	1.9269
C2	1.4083		2.3657	2.1521	1.0874	1.0877	3.2258
N3	1.3249	2.3657		2.1274	3.3560	2.6097	1.0303
H4	1.0993	2.1521	2.1274		2.4893	3.1160	2.2530
H5	2.1839	1.0874	3.3560	2.4893		1.8743	4.1073
H6	2.1612	1.0877	2.6097	3.1160	1.8743		3.6144
H7	1.9269	3.2258	1.0303	2.2530	4.1073	3.6144

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: QCISD(T)/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	121.576	C1	C2	H6	119.405
C1	N3	H7	109.160	C2	C1	N3	119.858
C2	C1	H4	117.712	N3	C1	H4	122.430
H5	C2	H6	119.020

	hartrees
Energy at 0K	-132.893549
Energy at 298.15K	-132.897689
HF Energy	-132.463625
Nuclear repulsion energy	64.462247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3345	3208
2	A'	3264	3131
3	A'	3162	3033
4	A'	3146	3018
5	A'	1528	1466
6	A'	1478	1418
7	A'	1396	1339
8	A'	1251	1200
9	A'	1150	1103
10	A'	1000	959
11	A'	499	479
12	A"	1077	1033
13	A"	775	743
14	A"	684	656
15	A"	493	473

Atom	x (Å)	y (Å)
C1	0.000	0.454
C2	1.136	-0.381
N3	-1.266	0.062
H4	0.158	1.538
H5	2.143	0.029
H6	1.030	-1.466
H7	-1.288	-0.972

	C1	C2	N3	H4	H5	H6	H7
C1		1.4099	1.3251	1.0948	2.1852	2.1795	1.9219
C2	1.4099		2.4421	2.1531	1.0877	1.0905	2.4950
N3	1.3251	2.4421		2.0508	3.4093	2.7581	1.0344
H4	1.0948	2.1531	2.0508		2.4932	3.1279	2.8968
H5	2.1852	1.0877	3.4093	2.4932		1.8641	3.5745
H6	2.1795	1.0905	2.7581	3.1279	1.8641		2.3704
H7	1.9219	2.4950	1.0344	2.8968	3.5745	2.3704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.536	C1	C2	H6	120.774
C1	N3	H7	108.457	C2	C1	N3	126.452
C2	C1	H4	118.007	N3	C1	H4	115.542
H5	C2	H6	117.691

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: QCISD(T)/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)