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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	-23.319598
Energy at 298.15K	-23.323762
HF Energy	-22.943393
Nuclear repulsion energy	35.925647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3329	0.85
2	A'	3337	3179	3.47
3	A'	3208	3057	6.44
4	A'	3119	2972	45.55
5	A'	1532	1459	18.41
6	A'	1471	1402	16.40
7	A'	1392	1327	15.92
8	A'	1247	1189	25.57
9	A'	1047	998	9.72
10	A'	1012	964	6.21
11	A'	495	472	15.60
12	A"	1122	1069	0.01
13	A"	762	726	17.91
14	A"	700	667	129.48
15	A"	518	493	4.70

Atom	x (Å)	y (Å)
C1	0.000	0.424
C2	1.150	-0.404
N3	-1.190	-0.114
H4	0.162	1.509
H5	2.149	0.016
H6	1.019	-1.480
H7	-1.897	0.630

	C1	C2	N3	H4	H5	H6	H7
C1		1.4164	1.3058	1.0970	2.1874	2.1591	1.9083
C2	1.4164		2.3579	2.1525	1.0837	1.0841	3.2175
N3	1.3058	2.3579		2.1115	3.3417	2.5976	1.0260
H4	1.0970	2.1525	2.1115		2.4858	3.1090	2.2383
H5	2.1874	1.0837	3.3417	2.4858		1.8744	4.0926
H6	2.1591	1.0841	2.5976	3.1090	1.8744		3.5994
H7	1.9083	3.2175	1.0260	2.2383	4.0926	3.5994

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2/CEP-121G*

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	121.505	C1	C2	H6	118.807
C1	N3	H7	109.261	C2	C1	N3	119.977
C2	C1	H4	117.265	N3	C1	H4	122.758
H5	C2	H6	119.688

	hartrees
Energy at 0K	-23.318135
Energy at 298.15K	-23.322275
HF Energy	-22.942460
Nuclear repulsion energy	35.976894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3444	3281	8.75
2	A'	3317	3161	7.47
3	A'	3194	3043	5.32
4	A'	3186	3036	20.76
5	A'	1530	1457	7.48
6	A'	1463	1394	2.80
7	A'	1391	1325	30.44
8	A'	1236	1178	34.94
9	A'	1063	1013	28.89
10	A'	996	949	0.71
11	A'	498	474	9.17
12	A"	1143	1089	73.77
13	A"	764	728	67.96
14	A"	681	649	7.00
15	A"	494	470	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.454
C2	1.127	-0.406
N3	-1.255	0.088
H4	0.186	1.529
H5	2.136	-0.008
H6	1.000	-1.485
H7	-1.299	-0.940

	C1	C2	N3	H4	H5	H6	H7
C1		1.4176	1.3073	1.0917	2.1853	2.1809	1.9053
C2	1.4176		2.4332	2.1519	1.0841	1.0864	2.4842
N3	1.3073	2.4332		2.0382	3.3925	2.7493	1.0297
H4	1.0917	2.1519	2.0382		2.4832	3.1219	2.8818
H5	2.1853	1.0841	3.3925	2.4832		1.8630	3.5588
H6	2.1809	1.0864	2.7493	3.1219	1.8630		2.3619
H7	1.9053	2.4842	1.0297	2.8818	3.5588	2.3619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.170	C1	C2	H6	120.574
C1	N3	H7	108.645	C2	C1	N3	126.451
C2	C1	H4	117.504	N3	C1	H4	116.045
H5	C2	H6	118.256

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP2/CEP-121G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)