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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	-132.893278
Energy at 298.15K	-132.897496
HF Energy	-132.479168
Nuclear repulsion energy	65.250750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3354	0.67
2	A'	3393	3187	1.38
3	A'	3268	3069	4.61
4	A'	3163	2971	38.40
5	A'	1556	1461	10.94
6	A'	1502	1411	9.16
7	A'	1411	1325	13.07
8	A'	1257	1180	26.84
9	A'	1086	1020	10.35
10	A'	1033	970	10.44
11	A'	504	474	16.47
12	A"	1136	1067	0.01
13	A"	805	756	1.54
14	A"	725	681	146.02
15	A"	524	492	2.41

Atom	x (Å)	y (Å)
C1	0.000	0.417
C2	1.143	-0.396
N3	-1.182	-0.115
H4	0.153	1.497
H5	2.133	0.029
H6	1.025	-1.467
H7	-1.895	0.612

	C1	C2	N3	H4	H5	H6	H7
C1		1.4026	1.2961	1.0907	2.1682	2.1453	1.9054
C2	1.4026		2.3418	2.1363	1.0774	1.0780	3.2012
N3	1.2961	2.3418		2.0928	3.3182	2.5884	1.0186
H4	1.0907	2.1363	2.0928		2.4653	3.0902	2.2312
H5	2.1682	1.0774	3.3182	2.4653		1.8620	4.0705
H6	2.1453	1.0780	2.5884	3.0902	1.8620		3.5852
H7	1.9054	3.2012	1.0186	2.2312	4.0705	3.5852

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2=FULL/6-31+G**

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	121.356	C1	C2	H6	119.142
C1	N3	H7	110.228	C2	C1	N3	120.342
C2	C1	H4	117.374	N3	C1	H4	122.284
H5	C2	H6	119.502

	hartrees
Energy at 0K	-132.891620
Energy at 298.15K	-132.895822
HF Energy	-132.478019
Nuclear repulsion energy	65.231632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3305	3.29
2	A'	3375	3170	3.69
3	A'	3254	3056	3.79
4	A'	3232	3036	17.03
5	A'	1555	1460	6.30
6	A'	1484	1394	1.16
7	A'	1409	1324	17.43
8	A'	1246	1170	33.41
9	A'	1107	1040	36.45
10	A'	1017	956	0.02
11	A'	506	475	10.40
12	A"	1162	1092	61.39
13	A"	817	767	84.46
14	A"	718	675	0.06
15	A"	499	469	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.450
C2	1.119	-0.398
N3	-1.245	0.083
H4	0.181	1.520
H5	2.121	0.000
H6	0.996	-1.471
H7	-1.299	-0.938

	C1	C2	N3	H4	H5	H6	H7
C1		1.4038	1.2978	1.0857	2.1677	2.1633	1.9011
C2	1.4038		2.4124	2.1350	1.0778	1.0799	2.4782
N3	1.2978	2.4124		2.0248	3.3665	2.7267	1.0223
H4	1.0857	2.1350	2.0248		2.4638	3.0998	2.8697
H5	2.1677	1.0778	3.3665	2.4638		1.8519	3.5466
H6	2.1633	1.0799	2.7267	3.0998	1.8519		2.3565
H7	1.9011	2.4782	1.0223	2.8697	3.5466	2.3565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.174	C1	C2	H6	120.589
C1	N3	H7	109.479	C2	C1	N3	126.447
C2	C1	H4	117.523	N3	C1	H4	116.030
H5	C2	H6	118.237

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)