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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	-132.660889
Energy at 298.15K	-132.665077
HF Energy	-132.426597
Nuclear repulsion energy	63.870755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3427	3308	7.60
2	A'	3312	3198	9.75
3	A'	3179	3068	10.32
4	A'	3105	2997	48.01
5	A'	1535	1481	9.91
6	A'	1488	1436	15.68
7	A'	1343	1296	28.84
8	A'	1200	1159	30.01
9	A'	1066	1029	5.05
10	A'	1009	974	9.45
11	A'	486	469	15.05
12	A"	1087	1049	1.54
13	A"	783	756	23.59
14	A"	733	707	159.95
15	A"	554	535	14.08

Atom	x (Å)	y (Å)
C1	0.000	0.430
C2	1.177	-0.357
N3	-1.208	-0.162
H4	0.121	1.525
H5	2.167	0.101
H6	1.097	-1.445
H7	-1.990	0.516

	C1	C2	N3	H4	H5	H6	H7
C1		1.4158	1.3453	1.1020	2.1914	2.1724	1.9919
C2	1.4158		2.3924	2.1582	1.0909	1.0909	3.2850
N3	1.3453	2.3924		2.1484	3.3846	2.6373	1.0357
H4	1.1020	2.1582	2.1484		2.4923	3.1266	2.3402
H5	2.1914	1.0909	3.3846	2.4923		1.8805	4.1773
H6	2.1724	1.0909	2.6373	3.1266	1.8805		3.6572
H7	1.9919	3.2850	1.0357	2.3402	4.1773	3.6572

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2/SDD

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	121.366	C1	C2	H6	119.577
C1	N3	H7	112.917	C2	C1	N3	120.078
C2	C1	H4	117.465	N3	C1	H4	122.458
H5	C2	H6	119.056

	hartrees
Energy at 0K	-132.660673
Energy at 298.15K	-132.664853
HF Energy	-132.425998
Nuclear repulsion energy	63.786623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3381	3264	16.18
2	A'	3295	3181	15.15
3	A'	3202	3091	14.90
4	A'	3162	3053	10.48
5	A'	1536	1483	9.02
6	A'	1457	1407	2.83
7	A'	1366	1318	36.28
8	A'	1164	1124	50.08
9	A'	1082	1045	7.51
10	A'	1007	972	3.52
11	A'	492	475	10.19
12	A"	1102	1064	87.20
13	A"	788	760	88.79
14	A"	723	698	2.39
15	A"	537	518	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.457
C2	1.159	-0.361
N3	-1.280	0.037
H4	0.129	1.543
H5	2.158	0.075
H6	1.078	-1.452
H7	-1.355	-1.000

	C1	C2	N3	H4	H5	H6	H7
C1		1.4184	1.3474	1.0936	2.1916	2.1924	1.9899
C2	1.4184		2.4710	2.1648	1.0907	1.0937	2.5937
N3	1.3474	2.4710		2.0627	3.4384	2.7886	1.0394
H4	1.0936	2.1648	2.0627		2.5043	3.1418	2.9445
H5	2.1916	1.0907	3.4384	2.5043		1.8708	3.6742
H6	2.1924	1.0937	2.7886	3.1418	1.8708		2.4748
H7	1.9899	2.5937	1.0394	2.9445	3.6742	2.4748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.169	C1	C2	H6	121.002
C1	N3	H7	112.325	C2	C1	N3	126.587
C2	C1	H4	118.460	N3	C1	H4	114.954
H5	C2	H6	117.829

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP2/SDD

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)