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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	-132.971250
Energy at 298.15K	-132.975462
HF Energy	-132.500456
Nuclear repulsion energy	65.248943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3355	0.10
2	A'	3342	3170	1.98
3	A'	3218	3053	3.97
4	A'	3113	2953	43.42
5	A'	1528	1449	17.10
6	A'	1478	1402	13.47
7	A'	1395	1323	15.56
8	A'	1252	1187	28.06
9	A'	1058	1003	9.52
10	A'	1013	961	9.18
11	A'	499	473	14.20
12	A"	1141	1083	0.19
13	A"	799	758	0.09
14	A"	721	684	118.73
15	A"	527	500	2.52

Atom	x (Å)	y (Å)
C1	0.000	0.417
C2	1.140	-0.406
N3	-1.181	-0.105
H4	0.170	1.500
H5	2.139	0.009
H6	1.004	-1.480
H7	-1.880	0.637

	C1	C2	N3	H4	H5	H6	H7
C1		1.4057	1.2916	1.0957	2.1774	2.1461	1.8931
C2	1.4057		2.3403	2.1381	1.0817	1.0824	3.1949
N3	1.2916	2.3403		2.0979	3.3219	2.5814	1.0196
H4	1.0957	2.1381	2.0979		2.4697	3.0939	2.2242
H5	2.1774	1.0817	3.3219	2.4697		1.8717	4.0678
H6	2.1461	1.0824	2.5814	3.0939	1.8717		3.5775
H7	1.8931	3.1949	1.0196	2.2242	4.0678	3.5775

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2=FULL/6-311G**

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	121.627	C1	C2	H6	118.631
C1	N3	H7	109.423	C2	C1	N3	120.304
C2	C1	H4	116.920	N3	C1	H4	122.776
H5	C2	H6	119.742

	hartrees
Energy at 0K	-132.970381
Energy at 298.15K	-132.974584
HF Energy	-132.499777
Nuclear repulsion energy	65.240380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3305	4.32
2	A'	3323	3152	4.67
3	A'	3204	3040	3.27
4	A'	3174	3011	20.74
5	A'	1526	1447	7.90
6	A'	1463	1388	1.73
7	A'	1398	1326	22.23
8	A'	1245	1181	42.00
9	A'	1082	1027	27.82
10	A'	1001	950	0.12
11	A'	501	475	9.35
12	A"	1163	1103	54.08
13	A"	817	775	68.18
14	A"	715	678	0.13
15	A"	504	478	0.05

Atom	x (Å)	y (Å)
C1	0.000	0.448
C2	1.116	-0.406
N3	-1.244	0.093
H4	0.194	1.522
H5	2.124	-0.014
H6	0.982	-1.483
H7	-1.288	-0.930

	C1	C2	N3	H4	H5	H6	H7
C1		1.4056	1.2936	1.0912	2.1741	2.1661	1.8862
C2	1.4056		2.4120	2.1376	1.0821	1.0845	2.4602
N3	1.2936	2.4120		2.0271	3.3699	2.7269	1.0237
H4	1.0912	2.1376	2.0271		2.4671	3.1063	2.8649
H5	2.1741	1.0821	3.3699	2.4671		1.8606	3.5331
H6	2.1661	1.0845	2.7269	3.1063	1.8606		2.3362
H7	1.8862	2.4602	1.0237	2.8649	3.5331	2.3362

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.295	C1	C2	H6	120.351
C1	N3	H7	108.413	C2	C1	N3	126.612
C2	C1	H4	117.214	N3	C1	H4	116.173
H5	C2	H6	118.354

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP2=FULL/6-311G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)