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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	-132.847640
Energy at 298.15K	-132.851870
HF Energy	-132.464355
Nuclear repulsion energy	65.214399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3299	0.78
2	A'	3366	3171	2.03
3	A'	3249	3061	3.79
4	A'	3137	2956	41.44
5	A'	1559	1469	16.20
6	A'	1505	1418	14.97
7	A'	1416	1335	16.56
8	A'	1269	1195	30.88
9	A'	1087	1024	8.77
10	A'	1035	975	9.40
11	A'	507	477	14.62
12	A"	1140	1074	1.32
13	A"	817	770	0.43
14	A"	738	695	134.56
15	A"	541	510	2.02

Atom	x (Å)	y (Å)
C1	0.000	0.419
C2	1.141	-0.394
N3	-1.180	-0.117
H4	0.159	1.503
H5	2.138	0.024
H6	1.019	-1.469
H7	-1.898	0.613

	C1	C2	N3	H4	H5	H6	H7
C1		1.4008	1.2965	1.0955	2.1747	2.1459	1.9075
C2	1.4008		2.3372	2.1360	1.0818	1.0821	3.2008
N3	1.2965	2.3372		2.1023	3.3217	2.5817	1.0239
H4	1.0955	2.1360	2.1023		2.4711	3.0944	2.2410
H5	2.1747	1.0818	3.3217	2.4711		1.8660	4.0789
H6	2.1459	1.0821	2.5817	3.0944	1.8660		3.5839
H7	1.9075	3.2008	1.0239	2.2410	4.0789	3.5839

All results from a given calculation for CH₂CHNH (vinylazine)

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

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	121.795	C1	C2	H6	119.047
C1	N3	H7	110.035	C2	C1	N3	120.066
C2	C1	H4	117.142	N3	C1	H4	122.793
H5	C2	H6	119.159

	hartrees
Energy at 0K	-132.846957
Energy at 298.15K	-132.851175
HF Energy	-132.463810
Nuclear repulsion energy	65.173402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3449	3250	7.62
2	A'	3346	3153	4.59
3	A'	3233	3047	2.87
4	A'	3206	3021	19.95
5	A'	1556	1466	7.06
6	A'	1491	1404	1.36
7	A'	1420	1338	27.75
8	A'	1259	1186	42.22
9	A'	1112	1048	31.65
10	A'	1024	965	0.04
11	A'	509	480	9.02
12	A"	1167	1099	53.80
13	A"	839	791	83.05
14	A"	730	687	0.02
15	A"	513	483	0.02

Atom	x (Å)	y (Å)
C1	0.000	0.447
C2	1.119	-0.397
N3	-1.246	0.085
H4	0.182	1.523
H5	2.126	-0.001
H6	1.000	-1.475
H7	-1.303	-0.941

	C1	C2	N3	H4	H5	H6	H7
C1		1.4019	1.2974	1.0906	2.1730	2.1672	1.9039
C2	1.4019		2.4133	2.1362	1.0823	1.0844	2.4819
N3	1.2974	2.4133		2.0265	3.3730	2.7346	1.0276
H4	1.0906	2.1362	2.0265		2.4699	3.1074	2.8767
H5	2.1730	1.0823	3.3730	2.4699		1.8547	3.5553
H6	2.1672	1.0844	2.7346	3.1074	1.8547		2.3640
H7	1.9039	2.4819	1.0276	2.8767	3.5553	2.3640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.491	C1	C2	H6	120.765
C1	N3	H7	109.403	C2	C1	N3	126.727
C2	C1	H4	117.420	N3	C1	H4	115.853
H5	C2	H6	117.744

All results from a given calculation for CH2CHNH (vinylazine)

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

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)