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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	-133.031392
Energy at 298.15K	-133.035641
HF Energy	-132.516331
Nuclear repulsion energy	65.343807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3344	0.77
2	A'	3326	3142	1.79
3	A'	3213	3036	3.82
4	A'	3129	2956	33.37
5	A'	1537	1452	16.56
6	A'	1479	1397	16.95
7	A'	1391	1314	14.16
8	A'	1239	1171	27.91
9	A'	1068	1009	3.64
10	A'	1019	963	9.99
11	A'	497	469	13.78
12	A"	1128	1065	0.00
13	A"	854	807	9.30
14	A"	728	688	103.22
15	A"	549	519	3.94

Atom	x (Å)	y (Å)
C1	0.000	0.414
C2	1.143	-0.388
N3	-1.182	-0.121
H4	0.146	1.493
H5	2.130	0.043
H6	1.031	-1.460
H7	-1.888	0.609

	C1	C2	N3	H4	H5	H6	H7
C1		1.3963	1.2977	1.0888	2.1623	2.1395	1.8982
C2	1.3963		2.3403	2.1290	1.0773	1.0782	3.1908
N3	1.2977	2.3403		2.0904	3.3164	2.5870	1.0154
H4	1.0888	2.1290	2.0904		2.4576	3.0833	2.2182
H5	2.1623	1.0773	3.3164	2.4576		1.8623	4.0581
H6	2.1395	1.0782	2.5870	3.0833	1.8623		3.5782
H7	1.8982	3.1908	1.0154	2.2182	4.0581	3.5782

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP3/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	121.347	C1	C2	H6	119.118
C1	N3	H7	109.700	C2	C1	N3	120.576
C2	C1	H4	117.358	N3	C1	H4	122.066
H5	C2	H6	119.535

	hartrees
Energy at 0K	-133.030674
Energy at 298.15K	-133.034921
HF Energy	-132.515598
Nuclear repulsion energy	65.372074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3292	2.94
2	A'	3310	3127	4.17
3	A'	3200	3023	2.60
4	A'	3179	3003	16.40
5	A'	1531	1447	7.62
6	A'	1469	1388	1.41
7	A'	1397	1319	29.57
8	A'	1230	1162	34.91
9	A'	1092	1031	28.38
10	A'	1008	953	0.06
11	A'	502	474	9.35
12	A"	1145	1082	50.74
13	A"	864	816	68.15
14	A"	739	699	2.63
15	A"	526	497	0.03

Atom	x (Å)	y (Å)
C1	0.000	0.450
C2	1.116	-0.389
N3	-1.243	0.072
H4	0.176	1.521
H5	2.117	0.012
H6	0.992	-1.461
H7	-1.278	-0.947

	C1	C2	N3	H4	H5	H6	H7
C1		1.3961	1.2995	1.0851	2.1617	2.1538	1.8934
C2	1.3961		2.4038	2.1284	1.0778	1.0800	2.4582
N3	1.2995	2.4038		2.0283	3.3605	2.7108	1.0194
H4	1.0851	2.1284	2.0283		2.4585	3.0921	2.8643
H5	2.1617	1.0778	3.3605	2.4585		1.8534	3.5274
H6	2.1538	1.0800	2.7108	3.0921	1.8534		2.3277
H7	1.8934	2.4582	1.0194	2.8643	3.5274	2.3277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.273	C1	C2	H6	120.342
C1	N3	H7	108.875	C2	C1	N3	126.149
C2	C1	H4	117.590	N3	C1	H4	116.262
H5	C2	H6	118.385

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP3/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)