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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	-133.047156
Energy at 298.15K	-133.051417
HF Energy	-132.515701
Nuclear repulsion energy	65.685736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3362	1.42
2	A'	3341	3172	0.79
3	A'	3240	3076	3.86
4	A'	3129	2970	37.18
5	A'	1540	1462	15.15
6	A'	1496	1420	12.03
7	A'	1410	1339	18.06
8	A'	1260	1196	29.84
9	A'	1064	1010	10.02
10	A'	1022	971	9.91
11	A'	499	474	15.23
12	A"	1173	1114	0.18
13	A"	870	826	5.08
14	A"	745	707	107.69
15	A"	535	508	1.67

Atom	x (Å)	y (Å)
C1	0.000	0.412
C2	1.134	-0.402
N3	-1.175	-0.103
H4	0.166	1.485
H5	2.123	0.015
H6	1.004	-1.468
H7	-1.876	0.629

	C1	C2	N3	H4	H5	H6	H7
C1		1.3961	1.2827	1.0855	2.1598	2.1311	1.8888
C2	1.3961		2.3280	2.1205	1.0728	1.0738	3.1822
N3	1.2827	2.3280		2.0785	3.2996	2.5703	1.0145
H4	1.0855	2.1205	2.0785		2.4473	3.0690	2.2145
H5	2.1598	1.0728	3.2996	2.4473		1.8574	4.0461
H6	2.1311	1.0738	2.5703	3.0690	1.8574		3.5626
H7	1.8888	3.1822	1.0145	2.2145	4.0461	3.5626

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2=FULL/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	121.485	C1	C2	H6	118.687
C1	N3	H7	110.065	C2	C1	N3	120.636
C2	C1	H4	116.850	N3	C1	H4	122.514
H5	C2	H6	119.827

	hartrees
Energy at 0K	-133.046418
Energy at 298.15K	-133.050675
HF Energy	-132.514989
Nuclear repulsion energy	65.699611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3311	2.06
2	A'	3323	3155	2.70
3	A'	3225	3062	2.84
4	A'	3182	3021	16.56
5	A'	1539	1461	8.69
6	A'	1475	1400	0.63
7	A'	1418	1346	19.15
8	A'	1248	1185	45.91
9	A'	1090	1035	33.03
10	A'	1009	958	0.09
11	A'	504	479	9.22
12	A"	1189	1129	47.30
13	A"	893	848	71.68
14	A"	754	716	0.65
15	A"	508	483	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.446
C2	1.109	-0.403
N3	-1.234	0.091
H4	0.195	1.510
H5	2.109	-0.014
H6	0.971	-1.469
H7	-1.290	-0.926

	C1	C2	N3	H4	H5	H6	H7
C1		1.3963	1.2841	1.0816	2.1588	2.1474	1.8828
C2	1.3963		2.3945	2.1193	1.0735	1.0755	2.4551
N3	1.2841	2.3945		2.0138	3.3452	2.7018	1.0185
H4	1.0816	2.1193	2.0138		2.4462	3.0783	2.8525
H5	2.1588	1.0735	3.3452	2.4462		1.8478	3.5195
H6	2.1474	1.0755	2.7018	3.0783	1.8478		2.3256
H7	1.8828	2.4551	1.0185	2.8525	3.5195	2.3256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.329	C1	C2	H6	120.075
C1	N3	H7	109.164	C2	C1	N3	126.547
C2	C1	H4	117.018	N3	C1	H4	116.435
H5	C2	H6	118.596

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)