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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	-132.879586
Energy at 298.15K	-132.883799
HF Energy	-132.479177
Nuclear repulsion energy	65.191620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3356	0.62
2	A'	3390	3189	1.44
3	A'	3265	3071	4.68
4	A'	3161	2973	38.44
5	A'	1553	1461	11.03
6	A'	1500	1411	9.32
7	A'	1408	1325	12.71
8	A'	1255	1180	26.87
9	A'	1084	1020	10.02
10	A'	1031	970	10.53
11	A'	503	473	16.42
12	A"	1133	1066	0.01
13	A"	802	754	1.23
14	A"	723	680	146.02
15	A"	523	492	2.43

Atom	x (Å)	y (Å)
C1	0.000	0.418
C2	1.144	-0.396
N3	-1.183	-0.115
H4	0.153	1.499
H5	2.135	0.029
H6	1.025	-1.469
H7	-1.897	0.613

	C1	C2	N3	H4	H5	H6	H7
C1		1.4040	1.2974	1.0917	2.1701	2.1473	1.9066
C2	1.4040		2.3437	2.1384	1.0784	1.0790	3.2036
N3	1.2974	2.3437		2.0949	3.3210	2.5902	1.0195
H4	1.0917	2.1384	2.0949		2.4676	3.0931	2.2327
H5	2.1701	1.0784	3.3210	2.4676		1.8638	4.0736
H6	2.1473	1.0790	2.5902	3.0931	1.8638		3.5878
H7	1.9066	3.2036	1.0195	2.2327	4.0736	3.5878

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2/6-31+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	121.346	C1	C2	H6	119.135
C1	N3	H7	110.177	C2	C1	N3	120.311
C2	C1	H4	117.381	N3	C1	H4	122.307
H5	C2	H6	119.519

	hartrees
Energy at 0K	-132.877931
Energy at 298.15K	-132.882129
HF Energy	-132.478026
Nuclear repulsion energy	65.171908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3516	3307	3.40
2	A'	3372	3172	3.79
3	A'	3251	3058	3.84
4	A'	3230	3038	17.06
5	A'	1552	1460	6.20
6	A'	1482	1394	1.15
7	A'	1407	1324	18.02
8	A'	1244	1170	32.92
9	A'	1106	1040	36.29
10	A'	1016	956	0.02
11	A'	505	475	10.42
12	A"	1160	1091	61.75
13	A"	813	764	83.78
14	A"	716	673	0.11
15	A"	498	468	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.450
C2	1.120	-0.398
N3	-1.246	0.083
H4	0.181	1.521
H5	2.123	0.000
H6	0.997	-1.472
H7	-1.300	-0.939

	C1	C2	N3	H4	H5	H6	H7
C1		1.4052	1.2990	1.0867	2.1697	2.1653	1.9022
C2	1.4052		2.4146	2.1371	1.0788	1.0809	2.4794
N3	1.2990	2.4146		2.0266	3.3696	2.7290	1.0232
H4	1.0867	2.1371	2.0266		2.4662	3.1027	2.8717
H5	2.1697	1.0788	3.3696	2.4662		1.8537	3.5487
H6	2.1653	1.0809	2.7290	3.1027	1.8537		2.3573
H7	1.9022	2.4794	1.0232	2.8717	3.5487	2.3573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.169	C1	C2	H6	120.578
C1	N3	H7	109.421	C2	C1	N3	126.437
C2	C1	H4	117.532	N3	C1	H4	116.031
H5	C2	H6	118.253

All results from a given calculation for CH2CHNH (vinylazine)

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

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)