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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	-133.065492
Energy at 298.15K	-133.069682
HF Energy	-132.516229
Nuclear repulsion energy	64.795539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3453	3275
2	A'	3272	3104
3	A'	3164	3001
4	A'	3082	2924
5	A'	1518	1440
6	A'	1466	1390
7	A'	1361	1291
8	A'	1248	1184
9	A'	1108	1051
10	A'	999	948
11	A'	485	460
12	A"	1060	1005
13	A"	810	768
14	A"	685	650
15	A"	534	507

Atom	x (Å)	y (Å)
C1	0.000	0.420
C2	1.155	-0.379
N3	-1.194	-0.136
H4	0.135	1.504
H5	2.142	0.062
H6	1.052	-1.456
H7	-1.904	0.597

	C1	C2	N3	H4	H5	H6	H7
C1		1.4047	1.3169	1.0920	2.1715	2.1514	1.9124
C2	1.4047		2.3611	2.1415	1.0810	1.0821	3.2113
N3	1.3169	2.3611		2.1107	3.3413	2.6050	1.0213
H4	1.0920	2.1415	2.1107		2.4709	3.0990	2.2317
H5	2.1715	1.0810	3.3413	2.4709		1.8692	4.0813
H6	2.1514	1.0821	2.6050	3.0990	1.8692		3.5996
H7	1.9124	3.2113	1.0213	2.2317	4.0813	3.5996

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: QCISD(T)/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	121.212	C1	C2	H6	119.229
C1	N3	H7	109.100	C2	C1	N3	120.319
C2	C1	H4	117.585	N3	C1	H4	122.095
H5	C2	H6	119.559

	hartrees
Energy at 0K	-133.065020
Energy at 298.15K	-133.069157
HF Energy	-132.515434
Nuclear repulsion energy	64.822986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3395	3220
2	A'	3254	3087
3	A'	3145	2984
4	A'	3132	2971
5	A'	1502	1425
6	A'	1451	1376
7	A'	1382	1311
8	A'	1229	1166
9	A'	1129	1071
10	A'	981	931
11	A'	482	457
12	A"	1080	1024
13	A"	806	765
14	A"	679	645
15	A"	472	448

Atom	x (Å)	y (Å)
C1	0.000	0.455
C2	1.128	-0.383
N3	-1.257	0.063
H4	0.165	1.531
H5	2.131	0.023
H6	1.008	-1.460
H7	-1.273	-0.963

	C1	C2	N3	H4	H5	H6	H7
C1		1.4059	1.3173	1.0882	2.1744	2.1648	1.9053
C2	1.4059		2.4273	2.1429	1.0818	1.0838	2.4701
N3	1.3173	2.4273		2.0442	3.3888	2.7303	1.0255
H4	1.0882	2.1429	2.0442		2.4777	3.1079	2.8783
H5	2.1744	1.0818	3.3888	2.4777		1.8603	3.5437
H6	2.1648	1.0838	2.7303	3.1079	1.8603		2.3349
H7	1.9053	2.4701	1.0255	2.8783	3.5437	2.3349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.326	C1	C2	H6	120.256
C1	N3	H7	108.187	C2	C1	N3	126.052
C2	C1	H4	117.894	N3	C1	H4	116.054
H5	C2	H6	118.418

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: QCISD(T)/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)