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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	-132.875987
Energy at 298.15K	-132.880210
HF Energy	-132.478199
Nuclear repulsion energy	64.889262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3330	0.30
2	A'	3355	3189	1.31
3	A'	3226	3066	3.64
4	A'	3123	2968	44.00
5	A'	1524	1449	16.95
6	A'	1468	1395	13.19
7	A'	1389	1320	16.49
8	A'	1243	1181	27.51
9	A'	1072	1018	7.24
10	A'	1010	960	10.48
11	A'	493	469	12.83
12	A"	1136	1080	0.30
13	A"	820	779	1.51
14	A"	728	692	104.44
15	A"	537	511	2.48

Atom	x (Å)	y (Å)
C1	0.000	0.420
C2	1.144	-0.405
N3	-1.187	-0.110
H4	0.172	1.511
H5	2.151	0.015
H6	1.009	-1.488
H7	-1.887	0.642

	C1	C2	N3	H4	H5	H6	H7
C1		1.4103	1.3001	1.1043	2.1887	2.1577	1.9002
C2	1.4103		2.3497	2.1478	1.0906	1.0914	3.2070
N3	1.3001	2.3497		2.1154	3.3403	2.5918	1.0279
H4	1.1043	2.1478	2.1154		2.4807	3.1128	2.2349
H5	2.1887	1.0906	3.3403	2.4807		1.8873	4.0866
H6	2.1577	1.0914	2.5918	3.1128	1.8873		3.5947
H7	1.9002	3.2070	1.0279	2.2349	4.0866	3.5947

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2=FULL/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	121.608	C1	C2	H6	118.644
C1	N3	H7	108.860	C2	C1	N3	120.151
C2	C1	H4	116.814	N3	C1	H4	123.035
H5	C2	H6	119.748

	hartrees
Energy at 0K	-132.875725
Energy at 298.15K	-132.879941
HF Energy	-132.477848
Nuclear repulsion energy	64.884264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3279	5.91
2	A'	3335	3170	3.62
3	A'	3211	3052	2.65
4	A'	3184	3026	20.64
5	A'	1518	1443	7.60
6	A'	1457	1385	1.44
7	A'	1394	1325	24.22
8	A'	1241	1180	39.07
9	A'	1097	1043	27.64
10	A'	1000	951	0.06
11	A'	497	472	8.91
12	A"	1161	1103	48.40
13	A"	841	799	63.76
14	A"	726	690	0.06
15	A"	510	485	0.03

Atom	x (Å)	y (Å)
C1	0.000	0.450
C2	1.121	-0.407
N3	-1.251	0.093
H4	0.196	1.532
H5	2.138	-0.010
H6	0.987	-1.492
H7	-1.288	-0.939

	C1	C2	N3	H4	H5	H6	H7
C1		1.4104	1.3009	1.1001	2.1865	2.1776	1.8933
C2	1.4104		2.4239	2.1481	1.0913	1.0935	2.4666
N3	1.3009	2.4239		2.0407	3.3903	2.7419	1.0321
H4	1.1001	2.1481	2.0407		2.4799	3.1255	2.8817
H5	2.1865	1.0913	3.3903	2.4799		1.8761	3.5489
H6	2.1776	1.0935	2.7419	3.1255	1.8761		2.3405
H7	1.8933	2.4666	1.0321	2.8817	3.5489	2.3405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.334	C1	C2	H6	120.317
C1	N3	H7	107.941	C2	C1	N3	126.719
C2	C1	H4	117.123	N3	C1	H4	116.158
H5	C2	H6	118.350

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)