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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	-133.159415
Energy at 298.15K	-133.163606
HF Energy	-133.021097
Nuclear repulsion energy	64.932863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3490	1.60
2	A'	3329	3329	4.51
3	A'	3215	3215	3.40
4	A'	3104	3104	47.36
5	A'	1539	1539	9.06
6	A'	1491	1491	1.75
7	A'	1385	1385	35.42
8	A'	1267	1267	10.44
9	A'	1115	1115	21.68
10	A'	1011	1011	10.75
11	A'	493	493	11.73
12	A"	1074	1074	0.45
13	A"	806	806	6.97
14	A"	697	697	109.27
15	A"	534	534	3.58

Atom	x (Å)	y (Å)
C1	0.000	0.419
C2	1.151	-0.379
N3	-1.190	-0.134
H4	0.145	1.503
H5	2.140	0.055
H6	1.047	-1.455
H7	-1.905	0.597

	C1	C2	N3	H4	H5	H6	H7
C1		1.4005	1.3124	1.0937	2.1709	2.1471	1.9129
C2	1.4005		2.3539	2.1344	1.0806	1.0811	3.2076
N3	1.3124	2.3539		2.1121	3.3358	2.5986	1.0220
H4	1.0937	2.1344	2.1121		2.4657	3.0931	2.2404
H5	2.1709	1.0806	3.3358	2.4657		1.8645	4.0809
H6	2.1471	1.0811	2.5986	3.0931	1.8645		3.5952
H7	1.9129	3.2076	1.0220	2.2404	4.0809	3.5952

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: B2PLYP=FULL/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	121.552	C1	C2	H6	119.246
C1	N3	H7	109.427	C2	C1	N3	120.342
C2	C1	H4	117.155	N3	C1	H4	122.503
H5	C2	H6	119.203

	hartrees
Energy at 0K	-133.159093
Energy at 298.15K	-133.163270
HF Energy	-133.020626
Nuclear repulsion energy	64.925638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3439	3439	10.87
2	A'	3309	3309	8.27
3	A'	3198	3198	3.48
4	A'	3169	3169	23.72
5	A'	1532	1532	4.76
6	A'	1479	1479	2.99
7	A'	1406	1406	13.52
8	A'	1254	1254	41.49
9	A'	1145	1145	26.19
10	A'	1003	1003	0.26
11	A'	499	499	8.73
12	A"	1108	1108	46.10
13	A"	815	815	67.73
14	A"	699	699	4.81
15	A"	495	495	0.18

Atom	x (Å)	y (Å)
C1	0.000	0.448
C2	1.128	-0.385
N3	-1.256	0.070
H4	0.169	1.524
H5	2.129	0.023
H6	1.019	-1.462
H7	-1.293	-0.955

	C1	C2	N3	H4	H5	H6	H7
C1		1.4021	1.3118	1.0894	2.1715	2.1653	1.9082
C2	1.4021		2.4270	2.1360	1.0811	1.0834	2.4874
N3	1.3118	2.4270		2.0364	3.3859	2.7430	1.0258
H4	1.0894	2.1360	2.0364		2.4691	3.1052	2.8786
H5	2.1715	1.0811	3.3859	2.4691		1.8544	3.5595
H6	2.1653	1.0834	2.7430	3.1052	1.8544		2.3670
H7	1.9082	2.4874	1.0258	2.8786	3.5595	2.3670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.436	C1	C2	H6	120.658
C1	N3	H7	108.820	C2	C1	N3	126.810
C2	C1	H4	117.489	N3	C1	H4	115.701
H5	C2	H6	117.906

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B2PLYP=FULL/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)