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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	-132.922731
Energy at 298.15K	-132.926954
HF Energy	-132.479540
Nuclear repulsion energy	65.144548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3581	3336	0.86
2	A'	3386	3154	2.76
3	A'	3270	3046	4.51
4	A'	3179	2962	35.60
5	A'	1564	1457	11.41
6	A'	1503	1401	10.47
7	A'	1402	1306	12.46
8	A'	1247	1162	26.32
9	A'	1098	1023	6.36
10	A'	1035	964	9.62
11	A'	504	469	14.97
12	A"	1108	1033	0.24
13	A"	806	751	8.39
14	A"	719	669	135.30
15	A"	540	503	4.41

Atom	x (Å)	y (Å)
C1	0.000	0.418
C2	1.148	-0.382
N3	-1.186	-0.129
H4	0.135	1.498
H5	2.133	0.053
H6	1.046	-1.455
H7	-1.902	0.593

	C1	C2	N3	H4	H5	H6	H7
C1		1.3987	1.3057	1.0889	2.1641	2.1446	1.9099
C2	1.3987		2.3469	2.1352	1.0773	1.0778	3.2017
N3	1.3057	2.3469		2.0961	3.3238	2.5952	1.0175
H4	1.0889	2.1352	2.0961		2.4654	3.0900	2.2291
H5	2.1641	1.0773	3.3238	2.4654		1.8594	4.0710
H6	2.1446	1.0778	2.5952	3.0900	1.8594		3.5893
H7	1.9099	3.2017	1.0175	2.2291	4.0710	3.5893

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP3=FULL/6-31+G**

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	121.312	C1	C2	H6	119.427
C1	N3	H7	109.974	C2	C1	N3	120.372
C2	C1	H4	117.717	N3	C1	H4	121.912
H5	C2	H6	119.261

	hartrees
Energy at 0K	-132.921159
Energy at 298.15K	-132.925373
HF Energy	-132.478367
Nuclear repulsion energy	65.143955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3289	5.01
2	A'	3370	3139	5.62
3	A'	3256	3034	3.39
4	A'	3241	3020	17.47
5	A'	1559	1453	5.37
6	A'	1491	1389	1.48
7	A'	1398	1302	23.32
8	A'	1239	1154	28.59
9	A'	1118	1042	31.21
10	A'	1022	952	0.35
11	A'	507	472	10.64
12	A"	1135	1058	62.38
13	A"	809	754	81.16
14	A"	717	668	1.32
15	A"	518	483	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.452
C2	1.122	-0.384
N3	-1.249	0.066
H4	0.166	1.523
H5	2.120	0.022
H6	1.011	-1.458
H7	-1.287	-0.954

	C1	C2	N3	H4	H5	H6	H7
C1		1.3997	1.3074	1.0844	2.1636	2.1612	1.9061
C2	1.3997		2.4141	2.1342	1.0775	1.0797	2.4759
N3	1.3074	2.4141		2.0313	3.3700	2.7263	1.0211
H4	1.0844	2.1342	2.0313		2.4647	3.0992	2.8722
H5	2.1636	1.0775	3.3700	2.4647		1.8498	3.5445
H6	2.1612	1.0797	2.7263	3.0992	1.8498		2.3526
H7	1.9061	2.4759	1.0211	2.8722	3.5445	2.3526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.167	C1	C2	H6	120.756
C1	N3	H7	109.271	C2	C1	N3	126.163
C2	C1	H4	117.883	N3	C1	H4	115.954
H5	C2	H6	118.077

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)