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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	-132.657636
Energy at 298.15K	-132.661891
HF Energy	-132.409203
Nuclear repulsion energy	64.463230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3432	3260	7.10
2	A'	3322	3156	5.84
3	A'	3205	3045	5.66
4	A'	3110	2955	41.65
5	A'	1564	1486	13.81
6	A'	1520	1445	14.03
7	A'	1366	1298	26.43
8	A'	1233	1171	25.00
9	A'	1100	1045	8.79
10	A'	1030	978	13.44
11	A'	512	486	13.71
12	A"	1110	1054	0.00
13	A"	821	780	9.37
14	A"	744	707	155.46
15	A"	563	535	4.79

Atom	x (Å)	y (Å)
C1	0.000	0.424
C2	1.164	-0.357
N3	-1.196	-0.156
H4	0.120	1.515
H5	2.154	0.090
H6	1.079	-1.440
H7	-1.968	0.525

	C1	C2	N3	H4	H5	H6	H7
C1		1.4019	1.3292	1.0969	2.1796	2.1539	1.9707
C2	1.4019		2.3684	2.1432	1.0860	1.0865	3.2540
N3	1.3292	2.3684		2.1265	3.3586	2.6119	1.0299
H4	1.0969	2.1432	2.1265		2.4833	3.1063	2.3104
H5	2.1796	1.0860	3.3586	2.4833		1.8701	4.1448
H6	2.1539	1.0865	2.6119	3.1063	1.8701		3.6256
H7	1.9707	3.2540	1.0299	2.3104	4.1448	3.6256

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	121.830	C1	C2	H6	119.359
C1	N3	H7	112.690	C2	C1	N3	120.246
C2	C1	H4	117.595	N3	C1	H4	122.160
H5	C2	H6	118.811

	hartrees
Energy at 0K	-132.656713
Energy at 298.15K	-132.660949
HF Energy	-132.408190
Nuclear repulsion energy	64.361688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3199	21.32
2	A'	3302	3137	9.75
3	A'	3203	3043	13.34
4	A'	3185	3026	9.23
5	A'	1560	1482	5.78
6	A'	1490	1415	2.22
7	A'	1392	1322	38.46
8	A'	1193	1133	54.99
9	A'	1131	1075	9.34
10	A'	1030	978	1.46
11	A'	505	479	10.29
12	A"	1135	1079	65.76
13	A"	833	792	88.88
14	A"	736	700	6.77
15	A"	536	509	0.27

Atom	x (Å)	y (Å)
C1	0.000	0.450
C2	1.145	-0.363
N3	-1.267	0.045
H4	0.136	1.532
H5	2.144	0.066
H6	1.067	-1.449
H7	-1.348	-0.987

	C1	C2	N3	H4	H5	H6	H7
C1		1.4046	1.3306	1.0902	2.1778	2.1787	1.9708
C2	1.4046		2.4468	2.1464	1.0861	1.0896	2.5709
N3	1.3306	2.4468		2.0451	3.4109	2.7713	1.0349
H4	1.0902	2.1464	2.0451		2.4857	3.1230	2.9240
H5	2.1778	1.0861	3.4109	2.4857		1.8585	3.6472
H6	2.1787	1.0896	2.7713	3.1230	1.8585		2.4591
H7	1.9708	2.5709	1.0349	2.9240	3.6472	2.4591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.421	C1	C2	H6	121.225
C1	N3	H7	112.248	C2	C1	N3	126.888
C2	C1	H4	118.174	N3	C1	H4	114.938
H5	C2	H6	117.354

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)