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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	-132.950544
Energy at 298.15K	-132.954721
HF Energy	-132.487061
Nuclear repulsion energy	64.488847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3426	3347
2	A'	3307	3231
3	A'	3198	3124
4	A'	3089	3018
5	A'	1542	1506
6	A'	1485	1450
7	A'	1393	1361
8	A'	1252	1223
9	A'	1094	1069
10	A'	1020	996
11	A'	498	486
12	A"	1102	1077
13	A"	804	785
14	A"	722	705
15	A"	545	533

Atom	x (Å)	y (Å)
C1	0.000	0.422
C2	1.156	-0.394
N3	-1.196	-0.123
H4	0.149	1.517
H5	2.158	0.044
H6	1.042	-1.483
H7	-1.911	0.617

	C1	C2	N3	H4	H5	H6	H7
C1		1.4148	1.3145	1.1055	2.1908	2.1709	1.9212
C2	1.4148		2.3673	2.1605	1.0936	1.0946	3.2294
N3	1.3145	2.3673		2.1214	3.3581	2.6183	1.0295
H4	1.1055	2.1605	2.1214		2.4918	3.1302	2.2480
H5	2.1908	1.0936	3.3581	2.4918		1.8908	4.1094
H6	2.1709	1.0946	2.6183	3.1302	1.8908		3.6235
H7	1.9212	3.2294	1.0295	2.2480	4.1094	3.6235

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP4/aug-cc-pVDZ

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	121.183	C1	C2	H6	119.250
C1	N3	H7	109.494	C2	C1	N3	120.267
C2	C1	H4	117.493	N3	C1	H4	122.240
H5	C2	H6	119.567

	hartrees
Energy at 0K	-132.949653
Energy at 298.15K	-132.953866
HF Energy	-132.486096
Nuclear repulsion energy	64.487631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3367	3289
2	A'	3286	3210
3	A'	3177	3104
4	A'	3152	3080
5	A'	1533	1498
6	A'	1472	1438
7	A'	1398	1366
8	A'	1240	1211
9	A'	1120	1094
10	A'	1009	986
11	A'	498	487
12	A"	1133	1107
13	A"	818	799
14	A"	713	697
15	A"	509	497

Atom	x (Å)	y (Å)
C1	0.000	0.454
C2	1.132	-0.396
N3	-1.260	0.077
H4	0.179	1.541
H5	2.147	0.010
H6	1.003	-1.486
H7	-1.296	-0.956

	C1	C2	N3	H4	H5	H6	H7
C1		1.4155	1.3155	1.1016	2.1926	2.1840	1.9158
C2	1.4155		2.4383	2.1591	1.0939	1.0971	2.4916
N3	1.3155	2.4383		2.0529	3.4082	2.7507	1.0343
H4	1.1016	2.1591	2.0529		2.4938	3.1372	2.9007
H5	2.1926	1.0939	3.4082	2.4938		1.8832	3.5766
H6	2.1840	1.0971	2.7507	3.1372	1.8832		2.3596
H7	1.9158	2.4916	1.0343	2.9007	3.5766	2.3596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.266	C1	C2	H6	120.208
C1	N3	H7	108.642	C2	C1	N3	126.421
C2	C1	H4	117.592	N3	C1	H4	115.987
H5	C2	H6	118.526

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)