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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	-132.987917
Energy at 298.15K	-132.991977
HF Energy	-132.512009
Nuclear repulsion energy	64.720221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3442	3316
2	A'	3288	3167
3	A'	3174	3057
4	A'	3089	2975
5	A'	1521	1466
6	A'	1469	1415
7	A'	1358	1308
8	A'	1245	1199
9	A'	1106	1065
10	A'	995	958
11	A'	487	469
12	A"	1020	982
13	A"	669	644
14	A"	638	614
15	A"	482	464

Atom	x (Å)	y (Å)
C1	0.000	0.421
C2	1.156	-0.376
N3	-1.195	-0.140
H4	0.130	1.506
H5	2.143	0.068
H6	1.061	-1.455
H7	-1.906	0.596

	C1	C2	N3	H4	H5	H6	H7
C1		1.4042	1.3199	1.0937	2.1716	2.1551	1.9143
C2	1.4042		2.3630	2.1443	1.0820	1.0832	3.2132
N3	1.3199	2.3630		2.1135	3.3441	2.6112	1.0238
H4	1.0937	2.1443	2.1135		2.4739	3.1047	2.2305
H5	2.1716	1.0820	3.3441	2.4739		1.8685	4.0833
H6	2.1551	1.0832	2.6112	3.1047	1.8685		3.6073
H7	1.9143	3.2132	1.0238	2.2305	4.0833	3.6073

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: QCISD(T)/TZVP

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	121.176	C1	C2	H6	119.525
C1	N3	H7	108.880	C2	C1	N3	120.289
C2	C1	H4	117.746	N3	C1	H4	121.965
H5	C2	H6	119.299

	hartrees
Energy at 0K	-132.986743
Energy at 298.15K	-132.990787
HF Energy	-132.510858
Nuclear repulsion energy	64.723903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3387	3262
2	A'	3272	3151
3	A'	3162	3045
4	A'	3147	3031
5	A'	1517	1461
6	A'	1467	1413
7	A'	1374	1324
8	A'	1232	1186
9	A'	1132	1091
10	A'	989	952
11	A'	495	477
12	A"	1054	1015
13	A"	654	630
14	A"	620	597
15	A"	466	449

Atom	x (Å)	y (Å)
C1	0.000	0.454
C2	1.131	-0.381
N3	-1.261	0.062
H4	0.160	1.532
H5	2.133	0.028
H6	1.018	-1.461
H7	-1.274	-0.967

	C1	C2	N3	H4	H5	H6	H7
C1		1.4063	1.3203	1.0897	2.1754	2.1688	1.9081
C2	1.4063		2.4324	2.1456	1.0823	1.0854	2.4749
N3	1.3203	2.4324		2.0448	3.3939	2.7404	1.0284
H4	1.0897	2.1456	2.0448		2.4810	3.1134	2.8809
H5	2.1754	1.0823	3.3939	2.4810		1.8600	3.5489
H6	2.1688	1.0854	2.7404	3.1134	1.8600		2.3442
H7	1.9081	2.4749	1.0284	2.8809	3.5489	2.3442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.338	C1	C2	H6	120.471
C1	N3	H7	108.023	C2	C1	N3	126.247
C2	C1	H4	117.995	N3	C1	H4	115.757
H5	C2	H6	118.191

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: QCISD(T)/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)