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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	-133.057164
Energy at 298.15K	-133.061362
HF Energy	-132.516163
Nuclear repulsion energy	65.156223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3466	3359
2	A'	3289	3188
3	A'	3170	3072
4	A'	3078	2983
5	A'	1511	1465
6	A'	1459	1414
7	A'	1376	1334
8	A'	1229	1191
9	A'	1063	1031
10	A'	998	967
11	A'	483	468
12	A"	1112	1078
13	A"	832	807
14	A"	716	694
15	A"	520	504

Atom	x (Å)	y (Å)
C1	0.000	0.416
C2	1.145	-0.391
N3	-1.185	-0.120
H4	0.151	1.498
H5	2.136	0.040
H6	1.030	-1.466
H7	-1.891	0.617

	C1	C2	N3	H4	H5	H6	H7
C1		1.4010	1.3007	1.0927	2.1687	2.1455	1.9019
C2	1.4010		2.3461	2.1348	1.0804	1.0812	3.1993
N3	1.3007	2.3461		2.0985	3.3249	2.5922	1.0203
H4	1.0927	2.1348	2.0985		2.4629	3.0919	2.2246
H5	2.1687	1.0804	3.3249	2.4629		1.8685	4.0682
H6	2.1455	1.0812	2.5922	3.0919	1.8685		3.5878
H7	1.9019	3.1993	1.0203	2.2246	4.0682	3.5878

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP4/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	121.315	C1	C2	H6	119.061
C1	N3	H7	109.468	C2	C1	N3	120.497
C2	C1	H4	117.226	N3	C1	H4	122.276
H5	C2	H6	119.624

	hartrees
Energy at 0K	-133.056671
Energy at 298.15K	-133.060868
HF Energy	-132.515376
Nuclear repulsion energy	65.177257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3410	3305
2	A'	3269	3168
3	A'	3155	3058
4	A'	3133	3037
5	A'	1509	1463
6	A'	1446	1401
7	A'	1389	1346
8	A'	1222	1184
9	A'	1094	1060
10	A'	991	960
11	A'	487	472
12	A"	1139	1104
13	A"	851	825
14	A"	720	698
15	A"	498	482

Atom	x (Å)	y (Å)
C1	0.000	0.451
C2	1.119	-0.393
N3	-1.247	0.077
H4	0.181	1.524
H5	2.124	0.006
H6	0.992	-1.469
H7	-1.281	-0.947

	C1	C2	N3	H4	H5	H6	H7
C1		1.4013	1.3017	1.0887	2.1701	2.1605	1.8957
C2	1.4013		2.4122	2.1345	1.0812	1.0835	2.4628
N3	1.3017	2.4122		2.0328	3.3718	2.7206	1.0248
H4	1.0887	2.1345	2.0328		2.4664	3.1011	2.8710
H5	2.1701	1.0812	3.3718	2.4664		1.8592	3.5354
H6	2.1605	1.0835	2.7206	3.1011	1.8592		2.3314
H7	1.8957	2.4628	1.0248	2.8710	3.5354	2.3314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.362	C1	C2	H6	120.258
C1	N3	H7	108.552	C2	C1	N3	126.319
C2	C1	H4	117.462	N3	C1	H4	116.219
H5	C2	H6	118.380

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP4/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)