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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	-132.828871
Energy at 298.15K	-132.833114
HF Energy	-132.464979
Nuclear repulsion energy	65.099390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3284	1.18
2	A'	3381	3123	4.06
3	A'	3273	3023	4.81
4	A'	3185	2942	37.97
5	A'	1580	1460	16.71
6	A'	1519	1403	13.38
7	A'	1416	1308	18.63
8	A'	1263	1166	27.30
9	A'	1128	1042	8.02
10	A'	1043	964	7.61
11	A'	509	470	13.39
12	A"	1106	1022	0.38
13	A"	820	757	7.04
14	A"	730	675	129.27
15	A"	556	513	4.21

Atom	x (Å)	y (Å)
C1	0.000	0.419
C2	1.147	-0.377
N3	-1.185	-0.134
H4	0.135	1.502
H5	2.137	0.055
H6	1.047	-1.453
H7	-1.906	0.587

	C1	C2	N3	H4	H5	H6	H7
C1		1.3965	1.3082	1.0912	2.1679	2.1448	1.9133
C2	1.3965		2.3454	2.1345	1.0802	1.0803	3.2019
N3	1.3082	2.3454		2.1023	3.3280	2.5929	1.0196
H4	1.0912	2.1345	2.1023		2.4703	3.0923	2.2362
H5	2.1679	1.0802	3.3280	2.4703		1.8608	4.0779
H6	2.1448	1.0803	2.5929	3.0923	1.8608		3.5891
H7	1.9133	3.2019	1.0196	2.2362	4.0779	3.5891

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: CID/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	121.642	C1	C2	H6	119.433
C1	N3	H7	109.946	C2	C1	N3	120.226
C2	C1	H4	117.666	N3	C1	H4	122.107
H5	C2	H6	118.925

	hartrees
Energy at 0K	-132.828163
Energy at 298.15K	-132.832402
HF Energy	-132.464402
Nuclear repulsion energy	65.094594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3511	3243	6.85
2	A'	3363	3107	7.34
3	A'	3260	3011	2.81
4	A'	3245	2998	21.25
5	A'	1572	1452	5.83
6	A'	1511	1396	1.96
7	A'	1416	1308	37.43
8	A'	1256	1160	28.27
9	A'	1152	1064	28.80
10	A'	1034	955	1.09
11	A'	515	475	9.58
12	A"	1132	1045	55.20
13	A"	832	769	81.52
14	A"	729	674	3.48
15	A"	534	493	0.09

Atom	x (Å)	y (Å)
C1	0.000	0.451
C2	1.123	-0.380
N3	-1.251	0.063
H4	0.160	1.526
H5	2.124	0.027
H6	1.019	-1.457
H7	-1.289	-0.959

	C1	C2	N3	H4	H5	H6	H7
C1		1.3970	1.3095	1.0870	2.1659	2.1631	1.9103
C2	1.3970		2.4149	2.1352	1.0803	1.0826	2.4809
N3	1.3095	2.4149		2.0325	3.3750	2.7317	1.0228
H4	1.0870	2.1352	2.0325		2.4705	3.1043	2.8767
H5	2.1659	1.0803	3.3750	2.4705		1.8505	3.5527
H6	2.1631	1.0826	2.7317	3.1043	1.8505		2.3610
H7	1.9103	2.4809	1.0228	2.8767	3.5527	2.3610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.405	C1	C2	H6	120.944
C1	N3	H7	109.375	C2	C1	N3	126.293
C2	C1	H4	118.002	N3	C1	H4	115.704
H5	C2	H6	117.651

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)