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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	-133.087571
Energy at 298.15K	-133.091798
HF Energy	-132.516604
Nuclear repulsion energy	65.216829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3326	0.23
2	A'	3297	3126	3.03
3	A'	3210	3043	3.51
4	A'	3125	2963	34.27
5	A'	1545	1465	10.68
6	A'	1493	1416	3.54
7	A'	1387	1315	27.85
8	A'	1265	1199	11.53
9	A'	1117	1059	20.12
10	A'	1016	963	8.88
11	A'	493	467	12.42
12	A"	1089	1033	0.05
13	A"	841	797	10.61
14	A"	704	668	100.99
15	A"	535	507	3.72

Atom	x (Å)	y (Å)
C1	0.000	0.415
C2	1.149	-0.378
N3	-1.187	-0.132
H4	0.135	1.491
H5	2.130	0.060
H6	1.046	-1.448
H7	-1.896	0.595

	C1	C2	N3	H4	H5	H6	H7
C1		1.3958	1.3068	1.0842	2.1598	2.1370	1.9045
C2	1.3958		2.3480	2.1262	1.0747	1.0755	3.1961
N3	1.3068	2.3480		2.0930	3.3224	2.5913	1.0156
H4	1.0842	2.1262	2.0930		2.4561	3.0774	2.2198
H5	2.1598	1.0747	3.3224	2.4561		1.8573	4.0617
H6	2.1370	1.0755	2.5913	3.0774	1.8573		3.5815
H7	1.9045	3.1961	1.0156	2.2198	4.0617	3.5815

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: CCSD=FULL/cc-pVTZ

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	121.367	C1	C2	H6	119.134
C1	N3	H7	109.541	C2	C1	N3	120.604
C2	C1	H4	117.492	N3	C1	H4	121.904
H5	C2	H6	119.499

	hartrees
Energy at 0K	-133.087012
Energy at 298.15K	-133.091234
HF Energy	-132.515834
Nuclear repulsion energy	65.255545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3461	3281	3.95
2	A'	3281	3111	6.24
3	A'	3196	3030	2.48
4	A'	3172	3008	16.90
5	A'	1535	1455	6.52
6	A'	1484	1407	2.29
7	A'	1403	1330	18.03
8	A'	1251	1186	32.26
9	A'	1143	1084	26.28
10	A'	1006	953	0.60
11	A'	499	474	9.32
12	A"	1115	1057	49.57
13	A"	850	806	64.48
14	A"	717	680	3.87
15	A"	505	478	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.451
C2	1.121	-0.382
N3	-1.249	0.064
H4	0.167	1.519
H5	2.117	0.023
H6	1.003	-1.453
H7	-1.277	-0.954

	C1	C2	N3	H4	H5	H6	H7
C1		1.3968	1.3070	1.0807	2.1603	2.1518	1.8985
C2	1.3968		2.4116	2.1265	1.0750	1.0773	2.4654
N3	1.3070	2.4116		2.0296	3.3662	2.7152	1.0191
H4	1.0807	2.1265	2.0296		2.4579	3.0866	2.8636
H5	2.1603	1.0750	3.3662	2.4579		1.8487	3.5318
H6	2.1518	1.0773	2.7152	3.0866	1.8487		2.3337
H7	1.8985	2.4654	1.0191	2.8636	3.5318	2.3337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.300	C1	C2	H6	120.305
C1	N3	H7	108.779	C2	C1	N3	126.199
C2	C1	H4	117.695	N3	C1	H4	116.106
H5	C2	H6	118.395

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)