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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	-132.937429
Energy at 298.15K	-132.941573
HF Energy	-132.478024
Nuclear repulsion energy	64.248601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3422	3296
2	A'	3289	3168
3	A'	3171	3054
4	A'	3082	2969
5	A'	1510	1454
6	A'	1454	1401
7	A'	1362	1312
8	A'	1241	1195
9	A'	1108	1067
10	A'	988	952
11	A'	478	461
12	A"	1042	1004
13	A"	770	742
14	A"	677	652
15	A"	519	500

Atom	x (Å)	y (Å)
C1	0.000	0.426
C2	1.160	-0.388
N3	-1.202	-0.135
H4	0.147	1.523
H5	2.164	0.051
H6	1.046	-1.477
H7	-1.908	0.619

	C1	C2	N3	H4	H5	H6	H7
C1		1.4169	1.3259	1.1068	2.1961	2.1716	1.9174
C2	1.4169		2.3754	2.1621	1.0952	1.0958	3.2289
N3	1.3259	2.3754		2.1371	3.3707	2.6181	1.0331
H4	1.1068	2.1621	2.1371		2.4963	3.1317	2.2446
H5	2.1961	1.0952	3.3707	2.4963		1.8936	4.1109
H6	2.1716	1.0958	2.6181	3.1317	1.8936		3.6222
H7	1.9174	3.2289	1.0331	2.2446	4.1109	3.6222

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: CCSD(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	121.369	C1	C2	H6	119.042
C1	N3	H7	108.093	C2	C1	N3	119.968
C2	C1	H4	117.372	N3	C1	H4	122.660
H5	C2	H6	119.589

	hartrees
Energy at 0K	-132.937397
Energy at 298.15K
HF Energy	-132.477588
Nuclear repulsion energy	64.247677

Atom	x (Å)	y (Å)
C1	0.000	0.456
C2	1.137	-0.392
N3	-1.269	0.073
H4	0.174	1.545
H5	2.154	0.016
H6	1.014	-1.484
H7	-1.278	-0.965

	C1	C2	N3	H4	H5	H6	H7
C1		1.4182	1.3257	1.1028	2.1981	2.1890	1.9107
C2	1.4182		2.4502	2.1630	1.0957	1.0984	2.4814
N3	1.3257	2.4502		2.0616	3.4231	2.7636	1.0373
H4	1.1028	2.1630	2.0616		2.5012	3.1431	2.8992
H5	2.1981	1.0957	3.4231	2.5012		1.8831	3.5687
H6	2.1890	1.0984	2.7636	3.1431	1.8831		2.3504
H7	1.9107	2.4814	1.0373	2.8992	3.5687	2.3504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.412	C1	C2	H6	120.346
C1	N3	H7	107.289	C2	C1	N3	126.468
C2	C1	H4	117.645	N3	C1	H4	115.887
H5	C2	H6	118.242

All results from a given calculation for CH2CHNH (vinylazine)

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

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)