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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	-132.977569
Energy at 298.15K	-132.981741
HF Energy	-132.511707
Nuclear repulsion energy	65.432396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3363	0.64
2	A'	3352	3193	1.37
3	A'	3228	3076	4.17
4	A'	3123	2976	38.24
5	A'	1539	1466	13.36
6	A'	1491	1421	11.59
7	A'	1398	1332	13.20
8	A'	1253	1193	27.98
9	A'	1058	1008	9.54
10	A'	1024	975	8.63
11	A'	506	482	15.08
12	A"	1130	1076	0.02
13	A"	744	709	19.82
14	A"	689	657	106.15
15	A"	509	485	3.46

Atom	x (Å)	y (Å)
C1	0.000	0.414
C2	1.138	-0.399
N3	-1.179	-0.109
H4	0.159	1.494
H5	2.130	0.023
H6	1.017	-1.471
H7	-1.883	0.627

	C1	C2	N3	H4	H5	H6	H7
C1		1.3986	1.2896	1.0915	2.1653	2.1412	1.8949
C2	1.3986		2.3353	2.1306	1.0777	1.0786	3.1907
N3	1.2896	2.3353		2.0878	3.3114	2.5836	1.0184
H4	1.0915	2.1306	2.0878		2.4585	3.0856	2.2185
H5	2.1653	1.0777	3.3114	2.4585		1.8632	4.0579
H6	2.1412	1.0786	2.5836	3.0856	1.8632		3.5788
H7	1.8949	3.1907	1.0184	2.2185	4.0579	3.5788

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2=FULL/TZVP

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	121.406	C1	C2	H6	119.048
C1	N3	H7	109.816	C2	C1	N3	120.566
C2	C1	H4	117.126	N3	C1	H4	122.308
H5	C2	H6	119.546

	hartrees
Energy at 0K	-132.976103
Energy at 298.15K	-132.980241
HF Energy	-132.510699
Nuclear repulsion energy	65.430452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3312	4.52
2	A'	3334	3177	3.87
3	A'	3214	3062	3.48
4	A'	3185	3035	18.42
5	A'	1537	1464	6.40
6	A'	1476	1406	1.55
7	A'	1397	1330	19.29
8	A'	1236	1178	37.34
9	A'	1080	1029	31.11
10	A'	1008	960	0.20
11	A'	506	482	9.81
12	A"	1141	1087	65.98
13	A"	724	690	45.59
14	A"	672	640	16.22
15	A"	487	464	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.447
C2	1.114	-0.400
N3	-1.240	0.087
H4	0.187	1.517
H5	2.117	-0.004
H6	0.987	-1.473
H7	-1.290	-0.934

	C1	C2	N3	H4	H5	H6	H7
C1		1.3989	1.2914	1.0868	2.1641	2.1582	1.8897
C2	1.3989		2.4041	2.1291	1.0781	1.0806	2.4627
N3	1.2914	2.4041		2.0207	3.3583	2.7191	1.0225
H4	1.0868	2.1291	2.0207		2.4569	3.0950	2.8622
H5	2.1641	1.0781	3.3583	2.4569		1.8532	3.5316
H6	2.1582	1.0806	2.7191	3.0950	1.8532		2.3398
H7	1.8897	2.4627	1.0225	2.8622	3.5316	2.3398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.231	C1	C2	H6	120.472
C1	N3	H7	108.955	C2	C1	N3	126.608
C2	C1	H4	117.305	N3	C1	H4	116.087
H5	C2	H6	118.296

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP2=FULL/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)