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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	-132.936914
Energy at 298.15K	-132.941149
HF Energy	-132.481390
Nuclear repulsion energy	65.382433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3549	3352	0.86
2	A'	3366	3180	0.44
3	A'	3242	3062	2.39
4	A'	3136	2962	33.92
5	A'	1525	1440	14.63
6	A'	1475	1393	16.40
7	A'	1399	1321	15.42
8	A'	1254	1185	30.34
9	A'	1058	1000	8.17
10	A'	1017	960	10.04
11	A'	492	465	14.52
12	A"	1156	1092	1.23
13	A"	844	797	2.48
14	A"	741	700	104.63
15	A"	541	511	1.88

Atom	x (Å)	y (Å)
C1	0.000	0.416
C2	1.137	-0.402
N3	-1.179	-0.107
H4	0.168	1.496
H5	2.134	0.014
H6	1.009	-1.474
H7	-1.883	0.629

	C1	C2	N3	H4	H5	H6	H7
C1		1.4010	1.2898	1.0932	2.1712	2.1427	1.8953
C2	1.4010		2.3349	2.1316	1.0793	1.0801	3.1917
N3	1.2898	2.3349		2.0940	3.3145	2.5795	1.0188
H4	1.0932	2.1316	2.0940		2.4622	3.0874	2.2272
H5	2.1712	1.0793	3.3145	2.4622		1.8652	4.0637
H6	2.1427	1.0801	2.5795	3.0874	1.8652		3.5758
H7	1.8953	3.1917	1.0188	2.2272	4.0637	3.5758

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2/6-31G(2df,p)

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	121.634	C1	C2	H6	118.878
C1	N3	H7	109.816	C2	C1	N3	120.337
C2	C1	H4	116.894	N3	C1	H4	122.769
H5	C2	H6	119.488

	hartrees
Energy at 0K	-132.936603
Energy at 298.15K	-132.940835
HF Energy	-132.481014
Nuclear repulsion energy	65.375461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3306	1.50
2	A'	3347	3161	1.81
3	A'	3228	3049	1.52
4	A'	3196	3018	15.66
5	A'	1526	1441	8.10
6	A'	1465	1384	0.60
7	A'	1411	1332	22.23
8	A'	1243	1174	44.25
9	A'	1088	1028	32.85
10	A'	1005	949	0.04
11	A'	501	473	8.78
12	A"	1182	1116	40.29
13	A"	867	819	71.57
14	A"	743	701	0.34
15	A"	511	483	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.447
C2	1.114	-0.404
N3	-1.241	0.092
H4	0.194	1.519
H5	2.121	-0.014
H6	0.983	-1.478
H7	-1.297	-0.929

	C1	C2	N3	H4	H5	H6	H7
C1		1.4015	1.2905	1.0892	2.1705	2.1607	1.8910
C2	1.4015		2.4062	2.1307	1.0800	1.0819	2.4675
N3	1.2905	2.4062		2.0238	3.3635	2.7213	1.0225
H4	1.0892	2.1307	2.0238		2.4616	3.0980	2.8663
H5	2.1705	1.0800	3.3635	2.4616		1.8545	3.5385
H6	2.1607	1.0819	2.7213	3.0980	1.8545		2.3445
H7	1.8910	2.4675	1.0225	2.8663	3.5385	2.3445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.474	C1	C2	H6	120.385
C1	N3	H7	109.126	C2	C1	N3	126.665
C2	C1	H4	117.075	N3	C1	H4	116.260
H5	C2	H6	118.141

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)