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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	-132.938053
Energy at 298.15K	-132.942194
HF Energy	-132.477993
Nuclear repulsion energy	64.226854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3421	3280
2	A'	3289	3154
3	A'	3170	3040
4	A'	3081	2955
5	A'	1509	1448
6	A'	1453	1394
7	A'	1360	1304
8	A'	1241	1190
9	A'	1108	1063
10	A'	988	947
11	A'	478	458
12	A"	1040	997
13	A"	768	737
14	A"	675	647
15	A"	518	497

Atom	x (Å)	y (Å)
C1	0.000	0.426
C2	1.161	-0.387
N3	-1.202	-0.135
H4	0.147	1.523
H5	2.164	0.052
H6	1.047	-1.477
H7	-1.908	0.619

	C1	C2	N3	H4	H5	H6	H7
C1		1.4173	1.3268	1.1069	2.1964	2.1719	1.9179
C2	1.4173		2.3763	2.1624	1.0953	1.0959	3.2297
N3	1.3268	2.3763		2.1380	3.3716	2.6186	1.0332
H4	1.1069	2.1624	2.1380		2.4966	3.1320	2.2456
H5	2.1964	1.0953	3.3716	2.4966		1.8939	4.1118
H6	2.1719	1.0959	2.6186	3.1320	1.8939		3.6227
H7	1.9179	3.2297	1.0332	2.2456	4.1118	3.6227

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: QCISD(T)=FULL/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	121.363	C1	C2	H6	119.030
C1	N3	H7	108.078	C2	C1	N3	119.955
C2	C1	H4	117.366	N3	C1	H4	122.679
H5	C2	H6	119.607

	hartrees
Energy at 0K	-132.938048
Energy at 298.15K	-132.942152
HF Energy	-132.477551
Nuclear repulsion energy	64.224279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3365	3227
2	A'	3268	3134
3	A'	3151	3022
4	A'	3139	3010
5	A'	1494	1432
6	A'	1446	1387
7	A'	1376	1320
8	A'	1234	1183
9	A'	1131	1084
10	A'	975	935
11	A'	476	456
12	A"	1072	1028
13	A"	775	743
14	A"	667	639
15	A"	469	449

Atom	x (Å)	y (Å)
C1	0.000	0.456
C2	1.137	-0.392
N3	-1.270	0.072
H4	0.174	1.545
H5	2.154	0.016
H6	1.015	-1.484
H7	-1.278	-0.965

	C1	C2	N3	H4	H5	H6	H7
C1		1.4186	1.3265	1.1029	2.1985	2.1893	1.9111
C2	1.4186		2.4514	2.1635	1.0957	1.0985	2.4820
N3	1.3265	2.4514		2.0623	3.4243	2.7643	1.0375
H4	1.1029	2.1635	2.0623		2.5019	3.1435	2.8997
H5	2.1985	1.0957	3.4243	2.5019		1.8834	3.5693
H6	2.1893	1.0985	2.7643	3.1435	1.8834		2.3506
H7	1.9111	2.4820	1.0375	2.8997	3.5693	2.3506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.413	C1	C2	H6	120.329
C1	N3	H7	107.251	C2	C1	N3	126.471
C2	C1	H4	117.653	N3	C1	H4	115.876
H5	C2	H6	118.258

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: QCISD(T)=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)