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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	-132.928645
Energy at 298.15K	-132.932804
HF Energy	-132.491917
Nuclear repulsion energy	64.627168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	3319	2.91
2	A'	3273	3133	6.22
3	A'	3162	3027	4.54
4	A'	3083	2951	43.58
5	A'	1533	1468	12.81
6	A'	1473	1411	4.97
7	A'	1383	1324	33.29
8	A'	1257	1203	8.20
9	A'	1114	1067	20.55
10	A'	1006	963	6.37
11	A'	493	472	12.84
12	A"	1050	1005	0.00
13	A"	761	728	1.37
14	A"	685	656	133.58
15	A"	520	498	5.27

Atom	x (Å)	y (Å)
C1	0.000	0.422
C2	1.157	-0.382
N3	-1.196	-0.134
H4	0.136	1.511
H5	2.152	0.051
H6	1.049	-1.463
H7	-1.908	0.599

	C1	C2	N3	H4	H5	H6	H7
C1		1.4092	1.3187	1.0974	2.1840	2.1579	1.9166
C2	1.4092		2.3657	2.1511	1.0857	1.0863	3.2185
N3	1.3187	2.3657		2.1168	3.3531	2.6091	1.0222
H4	1.0974	2.1511	2.1168		2.4891	3.1115	2.2391
H5	2.1840	1.0857	3.3531	2.4891		1.8735	4.0974
H6	2.1579	1.0863	2.6091	3.1115	1.8735		3.6057
H7	1.9166	3.2185	1.0222	2.2391	4.0974	3.6057

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: QCISD/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	121.643	C1	C2	H6	119.138
C1	N3	H7	109.259	C2	C1	N3	120.233
C2	C1	H4	117.683	N3	C1	H4	122.085
H5	C2	H6	119.220

	hartrees
Energy at 0K	-132.927729
Energy at 298.15K	-132.931870
HF Energy	-132.490973
Nuclear repulsion energy	64.603336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3414	3269	12.49
2	A'	3254	3115	10.53
3	A'	3148	3014	3.50
4	A'	3141	3007	22.40
5	A'	1518	1453	7.20
6	A'	1470	1407	4.85
7	A'	1394	1335	22.40
8	A'	1249	1196	32.41
9	A'	1135	1087	20.87
10	A'	994	952	0.55
11	A'	497	476	9.03
12	A"	1078	1032	65.55
13	A"	773	740	72.31
14	A"	672	643	0.17
15	A"	490	469	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.453
C2	1.133	-0.387
N3	-1.262	0.068
H4	0.162	1.534
H5	2.140	0.021
H6	1.025	-1.470
H7	-1.292	-0.958

	C1	C2	N3	H4	H5	H6	H7
C1		1.4109	1.3195	1.0930	2.1827	2.1796	1.9135
C2	1.4109		2.4379	2.1529	1.0860	1.0886	2.4917
N3	1.3195	2.4379		2.0440	3.4017	2.7557	1.0262
H4	1.0930	2.1529	2.0440		2.4899	3.1260	2.8855
H5	2.1827	1.0860	3.4017	2.4899		1.8623	3.5688
H6	2.1796	1.0886	2.7557	3.1260	1.8623		2.3729
H7	1.9135	2.4917	1.0262	2.8855	3.5688	2.3729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.342	C1	C2	H6	120.838
C1	N3	H7	108.685	C2	C1	N3	126.447
C2	C1	H4	118.039	N3	C1	H4	115.514
H5	C2	H6	117.819

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: QCISD/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)