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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	-132.902936
Energy at 298.15K	-132.907165
HF Energy	-132.473960
Nuclear repulsion energy	65.079981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3543	3322	2.40
2	A'	3370	3160	4.62
3	A'	3255	3052	4.86
4	A'	3162	2965	39.48
5	A'	1565	1468	13.35
6	A'	1504	1410	11.92
7	A'	1402	1315	16.09
8	A'	1250	1172	28.68
9	A'	1102	1033	6.14
10	A'	1031	966	9.31
11	A'	501	470	12.59
12	A"	1109	1040	0.45
13	A"	810	759	3.79
14	A"	725	680	115.61
15	A"	550	516	3.12

Atom	x (Å)	y (Å)
C1	0.000	0.419
C2	1.147	-0.381
N3	-1.186	-0.132
H4	0.141	1.501
H5	2.137	0.049
H6	1.042	-1.455
H7	-1.900	0.597

	C1	C2	N3	H4	H5	H6	H7
C1		1.3989	1.3080	1.0909	2.1685	2.1450	1.9084
C2	1.3989		2.3467	2.1346	1.0790	1.0793	3.2006
N3	1.3080	2.3467		2.1041	3.3278	2.5919	1.0205
H4	1.0909	2.1346	2.1041		2.4683	3.0909	2.2319
H5	2.1685	1.0790	3.3278	2.4683		1.8604	4.0739
H6	2.1450	1.0793	2.5919	3.0909	1.8604		3.5877
H7	1.9084	3.2006	1.0205	2.2319	4.0739	3.5877

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: CCD/6-31G**

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	121.588	C1	C2	H6	119.331
C1	N3	H7	109.467	C2	C1	N3	120.170
C2	C1	H4	117.502	N3	C1	H4	122.328
H5	C2	H6	119.081

	hartrees
Energy at 0K	-132.902210
Energy at 298.15K	-132.906434
HF Energy	-132.473351
Nuclear repulsion energy	65.070267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3280	10.13
2	A'	3352	3143	7.84
3	A'	3241	3039	3.50
4	A'	3219	3018	22.87
5	A'	1560	1463	4.49
6	A'	1492	1399	1.54
7	A'	1403	1316	32.35
8	A'	1243	1165	30.80
9	A'	1125	1055	26.56
10	A'	1022	958	0.37
11	A'	507	476	9.61
12	A"	1137	1066	49.68
13	A"	820	769	70.91
14	A"	724	679	2.34
15	A"	526	493	0.19

Atom	x (Å)	y (Å)
C1	0.000	0.450
C2	1.124	-0.385
N3	-1.252	0.068
H4	0.169	1.524
H5	2.124	0.020
H6	1.014	-1.461
H7	-1.286	-0.955

	C1	C2	N3	H4	H5	H6	H7
C1		1.3999	1.3088	1.0869	2.1673	2.1631	1.9045
C2	1.3999		2.4184	2.1342	1.0792	1.0814	2.4761
N3	1.3088	2.4184		2.0337	3.3764	2.7336	1.0238
H4	1.0869	2.1342	2.0337		2.4669	3.1019	2.8739
H5	2.1673	1.0792	3.3764	2.4669		1.8506	3.5466
H6	2.1631	1.0814	2.7336	3.1019	1.8506		2.3549
H7	1.9045	2.4761	1.0238	2.8739	3.5466	2.3549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.361	C1	C2	H6	120.790
C1	N3	H7	108.854	C2	C1	N3	126.436
C2	C1	H4	117.684	N3	C1	H4	115.880
H5	C2	H6	117.849

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: CCD/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)