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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	-133.219250
Energy at 298.15K	-133.223435
HF Energy	-133.063000
Nuclear repulsion energy	65.081469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3316	0.66
2	A'	3298	3147	3.14
3	A'	3186	3040	3.46
4	A'	3082	2941	44.00
5	A'	1524	1454	9.02
6	A'	1481	1413	2.29
7	A'	1371	1308	34.06
8	A'	1257	1199	7.81
9	A'	1103	1053	22.52
10	A'	1011	964	10.19
11	A'	499	476	12.88
12	A"	1071	1022	0.28
13	A"	789	753	8.94
14	A"	686	654	118.07
15	A"	522	498	4.85

Atom	x (Å)	y (Å)
C1	0.000	0.415
C2	1.150	-0.378
N3	-1.188	-0.132
H4	0.137	1.499
H5	2.135	0.062
H6	1.051	-1.454
H7	-1.905	0.593

	C1	C2	N3	H4	H5	H6	H7
C1		1.3966	1.3079	1.0921	2.1642	2.1440	1.9133
C2	1.3966		2.3507	2.1323	1.0793	1.0802	3.2054
N3	1.3079	2.3507		2.1009	3.3290	2.6003	1.0196
H4	1.0921	2.1323	2.1009		2.4610	3.0904	2.2337
H5	2.1642	1.0793	3.3290	2.4610		1.8633	4.0750
H6	2.1440	1.0802	2.6003	3.0904	1.8633		3.5956
H7	1.9133	3.2054	1.0196	2.2337	4.0750	3.5956

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: B2PLYP=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	121.353	C1	C2	H6	119.362
C1	N3	H7	109.964	C2	C1	N3	120.691
C2	C1	H4	117.386	N3	C1	H4	121.923
H5	C2	H6	119.285

	hartrees
Energy at 0K	-133.218096
Energy at 298.15K	-133.222254
HF Energy	-133.061864
Nuclear repulsion energy	65.087784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3421	3264	7.25
2	A'	3280	3130	6.98
3	A'	3171	3026	3.73
4	A'	3146	3002	20.14
5	A'	1517	1447	5.75
6	A'	1470	1402	2.60
7	A'	1390	1326	8.64
8	A'	1238	1181	40.80
9	A'	1132	1080	24.39
10	A'	999	953	0.25
11	A'	500	477	9.32
12	A"	1091	1041	62.26
13	A"	780	744	63.98
14	A"	685	653	4.29
15	A"	485	463	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.448
C2	1.125	-0.382
N3	-1.252	0.067
H4	0.166	1.523
H5	2.124	0.027
H6	1.016	-1.459
H7	-1.295	-0.955

	C1	C2	N3	H4	H5	H6	H7
C1		1.3980	1.3081	1.0875	2.1651	2.1606	1.9091
C2	1.3980		2.4186	2.1327	1.0797	1.0822	2.4865
N3	1.3081	2.4186		2.0313	3.3757	2.7336	1.0237
H4	1.0875	2.1327	2.0313		2.4637	3.1005	2.8763
H5	2.1651	1.0797	3.3757	2.4637		1.8537	3.5570
H6	2.1606	1.0822	2.7336	3.1005	1.8537		2.3650
H7	1.9091	2.4865	1.0237	2.8763	3.5570	2.3650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.281	C1	C2	H6	120.653
C1	N3	H7	109.314	C2	C1	N3	126.674
C2	C1	H4	117.656	N3	C1	H4	115.670
H5	C2	H6	118.066

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B2PLYP=FULL/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)