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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	-132.908152
Energy at 298.15K	-132.912377
HF Energy	-132.478503
Nuclear repulsion energy	64.747740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3296	0.54
2	A'	3340	3140	2.50
3	A'	3220	3028	3.65
4	A'	3131	2944	39.87
5	A'	1530	1439	17.65
6	A'	1466	1379	13.95
7	A'	1383	1300	14.84
8	A'	1233	1160	25.88
9	A'	1081	1016	4.12
10	A'	1011	951	9.49
11	A'	492	463	11.81
12	A"	1110	1043	0.02
13	A"	822	773	5.77
14	A"	720	677	98.74
15	A"	549	516	3.91

Atom	x (Å)	y (Å)
C1	0.000	0.420
C2	1.149	-0.392
N3	-1.191	-0.123
H4	0.155	1.513
H5	2.153	0.038
H6	1.030	-1.478
H7	-1.895	0.625

	C1	C2	N3	H4	H5	H6	H7
C1		1.4075	1.3094	1.1035	2.1863	2.1595	1.9065
C2	1.4075		2.3561	2.1488	1.0917	1.0924	3.2104
N3	1.3094	2.3561		2.1188	3.3479	2.6016	1.0278
H4	1.1035	2.1488	2.1188		2.4829	3.1160	2.2343
H5	2.1863	1.0917	3.3479	2.4829		1.8868	4.0905
H6	2.1595	1.0924	2.6016	3.1160	1.8868		3.6029
H7	1.9065	3.2104	1.0278	2.2343	4.0905	3.6029

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP3=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	121.531	C1	C2	H6	118.962
C1	N3	H7	108.722	C2	C1	N3	120.226
C2	C1	H4	117.173	N3	C1	H4	122.601
H5	C2	H6	119.507

	hartrees
Energy at 0K	-132.907880
Energy at 298.15K	-132.912102
HF Energy	-132.478126
Nuclear repulsion energy	64.760821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3453	3247	7.03
2	A'	3322	3123	5.27
3	A'	3206	3015	2.34
4	A'	3186	2996	20.59
5	A'	1521	1431	6.26
6	A'	1461	1374	2.37
7	A'	1384	1302	30.07
8	A'	1233	1159	30.92
9	A'	1104	1039	23.96
10	A'	1003	943	0.36
11	A'	498	468	9.10
12	A"	1134	1066	48.63
13	A"	833	783	61.63
14	A"	725	682	1.64
15	A"	525	494	0.09

Atom	x (Å)	y (Å)
C1	0.000	0.452
C2	1.125	-0.394
N3	-1.256	0.078
H4	0.181	1.537
H5	2.139	0.010
H6	1.001	-1.482
H7	-1.279	-0.954

	C1	C2	N3	H4	H5	H6	H7
C1		1.4075	1.3103	1.0998	2.1843	2.1775	1.9002
C2	1.4075		2.4268	2.1492	1.0922	1.0945	2.4676
N3	1.3103	2.4268		2.0477	3.3956	2.7434	1.0318
H4	1.0998	2.1492	2.0477		2.4827	3.1279	2.8867
H5	2.1843	1.0922	3.3956	2.4827		1.8765	3.5512
H6	2.1775	1.0945	2.7434	3.1279	1.8765		2.3403
H7	1.9002	2.4676	1.0318	2.8867	3.5512	2.3403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.300	C1	C2	H6	120.483
C1	N3	H7	107.864	C2	C1	N3	126.452
C2	C1	H4	117.480	N3	C1	H4	116.068
H5	C2	H6	118.218

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)