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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	-132.909296
Energy at 298.15K	-132.913515
HF Energy	-132.479535
Nuclear repulsion energy	65.088643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3329	0.85
2	A'	3383	3148	2.83
3	A'	3267	3040	4.57
4	A'	3177	2956	35.60
5	A'	1561	1453	11.53
6	A'	1501	1397	10.47
7	A'	1400	1303	12.23
8	A'	1245	1159	26.34
9	A'	1097	1021	6.13
10	A'	1033	962	9.65
11	A'	503	468	14.93
12	A"	1106	1029	0.26
13	A"	802	746	7.96
14	A"	717	667	135.44
15	A"	539	501	4.43

Atom	x (Å)	y (Å)
C1	0.000	0.418
C2	1.149	-0.382
N3	-1.186	-0.130
H4	0.136	1.500
H5	2.135	0.053
H6	1.046	-1.456
H7	-1.903	0.594

	C1	C2	N3	H4	H5	H6	H7
C1		1.4000	1.3068	1.0898	2.1659	2.1465	1.9110
C2	1.4000		2.3487	2.1372	1.0782	1.0788	3.2039
N3	1.3068	2.3487		2.0981	3.3264	2.5969	1.0184
H4	1.0898	2.1372	2.0981		2.4677	3.0928	2.2306
H5	2.1659	1.0782	3.3264	2.4677		1.8612	4.0739
H6	2.1465	1.0788	2.5969	3.0928	1.8612		3.5917
H7	1.9110	3.2039	1.0184	2.2306	4.0739	3.5917

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP3/6-31+G**

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	121.303	C1	C2	H6	119.419
C1	N3	H7	109.924	C2	C1	N3	120.340
C2	C1	H4	117.726	N3	C1	H4	121.934
H5	C2	H6	119.278

	hartrees
Energy at 0K	-132.907726
Energy at 298.15K	-132.911934
HF Energy	-132.478361
Nuclear repulsion energy	65.087093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3282	5.14
2	A'	3367	3133	5.73
3	A'	3254	3027	3.43
4	A'	3239	3014	17.49
5	A'	1556	1448	5.28
6	A'	1489	1385	1.50
7	A'	1396	1299	23.73
8	A'	1237	1151	28.23
9	A'	1117	1039	31.04
10	A'	1020	949	0.34
11	A'	506	471	10.65
12	A"	1133	1054	62.81
13	A"	805	749	80.68
14	A"	715	665	1.14
15	A"	517	481	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.452
C2	1.123	-0.385
N3	-1.250	0.066
H4	0.166	1.525
H5	2.122	0.022
H6	1.011	-1.460
H7	-1.287	-0.955

	C1	C2	N3	H4	H5	H6	H7
C1		1.4010	1.3086	1.0853	2.1655	2.1630	1.9071
C2	1.4010		2.4162	2.1362	1.0785	1.0807	2.4770
N3	1.3086	2.4162		2.0331	3.3729	2.7284	1.0220
H4	1.0853	2.1362	2.0331		2.4670	3.1019	2.8742
H5	2.1655	1.0785	3.3729	2.4670		1.8517	3.5465
H6	2.1630	1.0807	2.7284	3.1019	1.8517		2.3533
H7	1.9071	2.4770	1.0220	2.8742	3.5465	2.3533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.161	C1	C2	H6	120.746
C1	N3	H7	109.215	C2	C1	N3	126.153
C2	C1	H4	117.893	N3	C1	H4	115.954
H5	C2	H6	118.093

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)