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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	-133.067744
Energy at 298.15K	-133.071990
HF Energy	-132.518225
Nuclear repulsion energy	65.112292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3461	3368
2	A'	3278	3190
3	A'	3167	3082
4	A'	3082	2999
5	A'	1515	1475
6	A'	1459	1420
7	A'	1377	1340
8	A'	1240	1207
9	A'	1072	1043
10	A'	1013	986
11	A'	495	482
12	A"	1118	1088
13	A"	856	833
14	A"	725	705
15	A"	552	538

Atom	x (Å)	y (Å)
C1	0.000	0.418
C2	1.146	-0.387
N3	-1.184	-0.124
H4	0.140	1.502
H5	2.136	0.048
H6	1.037	-1.465
H7	-1.900	0.604

	C1	C2	N3	H4	H5	H6	H7
C1		1.4007	1.3024	1.0931	2.1677	2.1491	1.9095
C2	1.4007		2.3452	2.1407	1.0813	1.0830	3.2039
N3	1.3024	2.3452		2.0969	3.3246	2.5941	1.0215
H4	1.0931	2.1407	2.0969		2.4696	3.0993	2.2287
H5	2.1677	1.0813	3.3246	2.4696		1.8701	4.0744
H6	2.1491	1.0830	2.5941	3.0993	1.8701		3.5926
H7	1.9095	3.2039	1.0215	2.2287	4.0744	3.5926

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP4/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	121.166	C1	C2	H6	119.279
C1	N3	H7	109.916	C2	C1	N3	120.321
C2	C1	H4	117.747	N3	C1	H4	121.932
H5	C2	H6	119.555

	hartrees
Energy at 0K	-133.066972
Energy at 298.15K	-133.071194
HF Energy	-132.517281
Nuclear repulsion energy	65.131946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3407	3316
2	A'	3265	3177
3	A'	3154	3070
4	A'	3130	3046
5	A'	1507	1467
6	A'	1447	1409
7	A'	1388	1351
8	A'	1219	1186
9	A'	1097	1068
10	A'	992	966
11	A'	498	484
12	A"	1135	1104
13	A"	854	831
14	A"	734	714
15	A"	511	497

Atom	x (Å)	y (Å)
C1	0.000	0.451
C2	1.121	-0.391
N3	-1.247	0.075
H4	0.177	1.526
H5	2.125	0.010
H6	0.993	-1.468
H7	-1.288	-0.950

	C1	C2	N3	H4	H5	H6	H7
C1		1.4020	1.3027	1.0895	2.1700	2.1606	1.9031
C2	1.4020		2.4133	2.1370	1.0816	1.0841	2.4729
N3	1.3027	2.4133		2.0334	3.3726	2.7200	1.0254
H4	1.0895	2.1370	2.0334		2.4679	3.1031	2.8770
H5	2.1700	1.0816	3.3726	2.4679		1.8620	3.5457
H6	2.1606	1.0841	2.7200	3.1031	1.8620		2.3394
H7	1.9031	2.4729	1.0254	2.8770	3.5457	2.3394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.256	C1	C2	H6	120.166
C1	N3	H7	109.085	C2	C1	N3	126.285
C2	C1	H4	117.576	N3	C1	H4	116.140
H5	C2	H6	118.579

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP4/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)