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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	²A^"
1	2	yes	CS trans	²A^"

	hartrees
Energy at 0K	-132.927748
Energy at 298.15K	-132.931951
HF Energy	-132.478202
Nuclear repulsion energy	64.587308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3446	3326
2	A'	3310	3195
3	A'	3189	3078
4	A'	3089	2982
5	A'	1514	1461
6	A'	1454	1403
7	A'	1372	1325
8	A'	1232	1189
9	A'	1081	1043
10	A'	1000	965
11	A'	486	469
12	A"	1102	1064
13	A"	808	780
14	A"	713	688
15	A"	541	522

Atom	x (Å)	y (Å)
C1	0.000	0.422
C2	1.151	-0.395
N3	-1.194	-0.123
H4	0.159	1.517
H5	2.157	0.035
H6	1.028	-1.483
H7	-1.897	0.632

	C1	C2	N3	H4	H5	H6	H7
C1		1.4115	1.3125	1.1069	2.1917	2.1644	1.9084
C2	1.4115		2.3609	2.1538	1.0941	1.0949	3.2165
N3	1.3125	2.3609		2.1267	3.3551	2.6051	1.0319
H4	1.1069	2.1538	2.1267		2.4874	3.1231	2.2386
H5	2.1917	1.0941	3.3551	2.4874		1.8918	4.0978
H6	2.1644	1.0949	2.6051	3.1231	1.8918		3.6096
H7	1.9084	3.2165	1.0319	2.2386	4.0978	3.6096

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP4=FULL/cc-pVDZ

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	121.509	C1	C2	H6	118.894
C1	N3	H7	108.391	C2	C1	N3	120.116
C2	C1	H4	117.056	N3	C1	H4	122.828
H5	C2	H6	119.597

	hartrees
Energy at 0K	-132.927750
Energy at 298.15K	-132.931967
HF Energy	-132.477750
Nuclear repulsion energy	64.593475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3390	3271
2	A'	3289	3174
3	A'	3173	3062
4	A'	3150	3040
5	A'	1510	1457
6	A'	1450	1400
7	A'	1384	1336
8	A'	1230	1188
9	A'	1111	1072
10	A'	995	960
11	A'	497	480
12	A"	1134	1095
13	A"	825	796
14	A"	724	698
15	A"	524	505

Atom	x (Å)	y (Å)
C1	0.000	0.452
C2	1.128	-0.398
N3	-1.259	0.083
H4	0.185	1.539
H5	2.146	0.003
H6	0.998	-1.488
H7	-1.280	-0.954

	C1	C2	N3	H4	H5	H6	H7
C1		1.4121	1.3124	1.1030	2.1924	2.1818	1.9007
C2	1.4121		2.4349	2.1546	1.0948	1.0975	2.4705
N3	1.3124	2.4349		2.0513	3.4063	2.7504	1.0364
H4	1.1030	2.1546	2.0513		2.4908	3.1347	2.8912
H5	2.1924	1.0948	3.4063	2.4908		1.8820	3.5569
H6	2.1818	1.0975	2.7504	3.1347	1.8820		2.3399
H7	1.9007	2.4705	1.0364	2.8912	3.5569	2.3399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.461	C1	C2	H6	120.252
C1	N3	H7	107.460	C2	C1	N3	126.650
C2	C1	H4	117.354	N3	C1	H4	115.996
H5	C2	H6	118.287

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP4=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)