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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	-133.043638
Energy at 298.15K	-133.047832
HF Energy	-132.516443
Nuclear repulsion energy	64.930174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3331	0.17
2	A'	3291	3144	3.14
3	A'	3182	3040	3.71
4	A'	3106	2968	35.07
5	A'	1529	1461	10.47
6	A'	1475	1409	4.23
7	A'	1373	1312	27.17
8	A'	1249	1193	9.68
9	A'	1112	1062	20.01
10	A'	1005	960	8.86
11	A'	488	466	12.13
12	A"	1064	1016	0.07
13	A"	812	776	8.78
14	A"	691	661	100.98
15	A"	528	504	4.60

Atom	x (Å)	y (Å)
C1	0.000	0.419
C2	1.153	-0.378
N3	-1.191	-0.135
H4	0.132	1.500
H5	2.139	0.062
H6	1.052	-1.453
H7	-1.901	0.595

	C1	C2	N3	H4	H5	H6	H7
C1		1.4014	1.3139	1.0899	2.1681	2.1471	1.9095
C2	1.4014		2.3570	2.1377	1.0794	1.0802	3.2056
N3	1.3139	2.3570		2.1043	3.3359	2.6016	1.0186
H4	1.0899	2.1377	2.1043		2.4684	3.0934	2.2261
H5	2.1681	1.0794	3.3359	2.4684		1.8651	4.0749
H6	2.1471	1.0802	2.6016	3.0934	1.8651		3.5939
H7	1.9095	3.2056	1.0186	2.2261	4.0749	3.5939

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: QCISD/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	121.297	C1	C2	H6	119.246
C1	N3	H7	109.251	C2	C1	N3	120.432
C2	C1	H4	117.655	N3	C1	H4	121.913
H5	C2	H6	119.457

	hartrees
Energy at 0K	-133.043080
Energy at 298.15K	-133.047265
HF Energy	-132.515663
Nuclear repulsion energy	64.962896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3436	3283	4.52
2	A'	3274	3129	6.35
3	A'	3168	3027	2.77
4	A'	3156	3015	17.53
5	A'	1520	1452	6.41
6	A'	1468	1402	2.59
7	A'	1393	1331	19.95
8	A'	1238	1183	29.13
9	A'	1138	1088	25.02
10	A'	995	950	0.42
11	A'	493	471	9.25
12	A"	1092	1043	51.97
13	A"	818	782	62.42
14	A"	699	668	2.65
15	A"	496	474	0.03

Atom	x (Å)	y (Å)
C1	0.000	0.454
C2	1.126	-0.382
N3	-1.255	0.062
H4	0.164	1.527
H5	2.127	0.024
H6	1.009	-1.458
H7	-1.275	-0.960

	C1	C2	N3	H4	H5	H6	H7
C1		1.4025	1.3142	1.0862	2.1695	2.1615	1.9037
C2	1.4025		2.4219	2.1383	1.0798	1.0821	2.4698
N3	1.3142	2.4219		2.0395	3.3813	2.7265	1.0224
H4	1.0862	2.1383	2.0395		2.4719	3.1025	2.8738
H5	2.1695	1.0798	3.3813	2.4719		1.8565	3.5412
H6	2.1615	1.0821	2.7265	3.1025	1.8565		2.3375
H7	1.9037	2.4698	1.0224	2.8738	3.5412	2.3375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.301	C1	C2	H6	120.351
C1	N3	H7	108.479	C2	C1	N3	126.088
C2	C1	H4	117.885	N3	C1	H4	116.026
H5	C2	H6	118.348

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: QCISD/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)