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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	-132.882044
Energy at 298.15K	-132.886281
HF Energy	-132.473583
Nuclear repulsion energy	65.327367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3565	3331	0.73
2	A'	3400	3177	2.37
3	A'	3275	3060	3.99
4	A'	3164	2957	42.01
5	A'	1565	1462	13.05
6	A'	1507	1408	12.88
7	A'	1417	1324	15.94
8	A'	1265	1182	31.37
9	A'	1087	1015	8.98
10	A'	1033	966	10.26
11	A'	504	471	13.92
12	A"	1145	1070	1.20
13	A"	815	761	0.19
14	A"	737	689	122.31
15	A"	541	505	1.82

Atom	x (Å)	y (Å)
C1	0.000	0.419
C2	1.140	-0.394
N3	-1.180	-0.117
H4	0.159	1.497
H5	2.132	0.023
H6	1.017	-1.465
H7	-1.889	0.615

	C1	C2	N3	H4	H5	H6	H7
C1		1.4001	1.2956	1.0906	2.1688	2.1403	1.8993
C2	1.4001		2.3364	2.1308	1.0768	1.0772	3.1927
N3	1.2956	2.3364		2.0974	3.3153	2.5775	1.0189
H4	1.0906	2.1308	2.0974		2.4630	3.0837	2.2306
H5	2.1688	1.0768	3.3153	2.4630		1.8595	4.0649
H6	2.1403	1.0772	2.5775	3.0837	1.8595		3.5736
H7	1.8993	3.1927	1.0189	2.2306	4.0649	3.5736

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2=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	121.687	C1	C2	H6	118.949
C1	N3	H7	109.714	C2	C1	N3	120.103
C2	C1	H4	117.091	N3	C1	H4	122.806
H5	C2	H6	119.364

	hartrees
Energy at 0K	-132.881351
Energy at 298.15K	-132.885576
HF Energy	-132.473002
Nuclear repulsion energy	65.297898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3285	7.65
2	A'	3381	3159	5.04
3	A'	3260	3046	3.16
4	A'	3229	3017	21.78
5	A'	1564	1461	5.70
6	A'	1490	1393	0.92
7	A'	1420	1326	26.02
8	A'	1256	1173	40.32
9	A'	1112	1039	31.44
10	A'	1022	955	0.00
11	A'	508	474	9.36
12	A"	1173	1096	49.73
13	A"	834	780	75.40
14	A"	729	681	0.05
15	A"	512	478	0.07

Atom	x (Å)	y (Å)
C1	0.000	0.447
C2	1.118	-0.398
N3	-1.245	0.085
H4	0.185	1.517
H5	2.120	-0.003
H6	0.995	-1.470
H7	-1.295	-0.936

	C1	C2	N3	H4	H5	H6	H7
C1		1.4014	1.2962	1.0861	2.1674	2.1605	1.8947
C2	1.4014		2.4114	2.1304	1.0772	1.0794	2.4721
N3	1.2962	2.4114		2.0237	3.3659	2.7272	1.0225
H4	1.0861	2.1304	2.0237		2.4609	3.0957	2.8653
H5	2.1674	1.0772	3.3659	2.4609		1.8488	3.5402
H6	2.1605	1.0794	2.7272	3.0957	1.8488		2.3519
H7	1.8947	2.4721	1.0225	2.8653	3.5402	2.3519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.407	C1	C2	H6	120.574
C1	N3	H7	109.035	C2	C1	N3	126.696
C2	C1	H4	117.274	N3	C1	H4	116.030
H5	C2	H6	118.019

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)