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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	-133.075979
Energy at 298.15K	-133.080097
HF Energy	-132.518273
Nuclear repulsion energy	64.750303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3441	3327
2	A'	3261	3152
3	A'	3145	3041
4	A'	3073	2971
5	A'	1501	1451
6	A'	1449	1401
7	A'	1352	1308
8	A'	1228	1187
9	A'	1095	1058
10	A'	980	948
11	A'	474	459
12	A"	1026	992
13	A"	793	766
14	A"	672	650
15	A"	484	468

Atom	x (Å)	y (Å)
C1	0.000	0.422
C2	1.156	-0.377
N3	-1.193	-0.139
H4	0.127	1.507
H5	2.142	0.069
H6	1.058	-1.456
H7	-1.915	0.584

	C1	C2	N3	H4	H5	H6	H7
C1		1.4050	1.3180	1.0926	2.1709	2.1548	1.9216
C2	1.4050		2.3610	2.1462	1.0818	1.0836	3.2177
N3	1.3180	2.3610		2.1097	3.3414	2.6075	1.0218
H4	1.0926	2.1462	2.1097		2.4755	3.1053	2.2405
H5	2.1709	1.0818	3.3414	2.4755		1.8707	4.0893
H6	2.1548	1.0836	2.6075	3.1053	1.8707		3.6051
H7	1.9216	3.2177	1.0218	2.2405	4.0893	3.6051

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: QCISD(T)/aug-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	121.072	C1	C2	H6	119.410
C1	N3	H7	109.773	C2	C1	N3	120.206
C2	C1	H4	117.942	N3	C1	H4	121.851
H5	C2	H6	119.518

	hartrees
Energy at 0K	-133.075226
Energy at 298.15K	-133.079327
HF Energy	-132.517335
Nuclear repulsion energy	64.783588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3393	3280
2	A'	3248	3140
3	A'	3137	3032
4	A'	3125	3021
5	A'	1491	1442
6	A'	1442	1394
7	A'	1371	1325
8	A'	1222	1182
9	A'	1125	1088
10	A'	973	940
11	A'	473	458
12	A"	1067	1031
13	A"	802	775
14	A"	668	646
15	A"	452	437

Atom	x (Å)	y (Å)
C1	0.000	0.456
C2	1.130	-0.381
N3	-1.258	0.059
H4	0.160	1.533
H5	2.131	0.030
H6	1.012	-1.459
H7	-1.280	-0.966

	C1	C2	N3	H4	H5	H6	H7
C1		1.4057	1.3186	1.0888	2.1733	2.1655	1.9134
C2	1.4057		2.4277	2.1450	1.0821	1.0848	2.4805
N3	1.3186	2.4277		2.0448	3.3889	2.7304	1.0257
H4	1.0888	2.1450	2.0448		2.4786	3.1105	2.8844
H5	2.1733	1.0821	3.3889	2.4786		1.8627	3.5541
H6	2.1655	1.0848	2.7304	3.1105	1.8627		2.3446
H7	1.9134	2.4805	1.0257	2.8844	3.5541	2.3446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.208	C1	C2	H6	120.249
C1	N3	H7	108.772	C2	C1	N3	126.002
C2	C1	H4	118.042	N3	C1	H4	115.956
H5	C2	H6	118.543

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)