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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	-132.921020
Energy at 298.15K	-132.925219
HF Energy	-132.478111
Nuclear repulsion energy	64.542867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3442	3328
2	A'	3305	3195
3	A'	3183	3078
4	A'	3084	2982
5	A'	1512	1462
6	A'	1452	1404
7	A'	1371	1325
8	A'	1230	1189
9	A'	1078	1043
10	A'	999	966
11	A'	485	469
12	A"	1100	1064
13	A"	806	779
14	A"	712	688
15	A"	540	522

Atom	x (Å)	y (Å)
C1	0.000	0.422
C2	1.152	-0.395
N3	-1.195	-0.124
H4	0.160	1.518
H5	2.159	0.035
H6	1.029	-1.484
H7	-1.898	0.633

	C1	C2	N3	H4	H5	H6	H7
C1		1.4125	1.3133	1.1079	2.1934	2.1660	1.9092
C2	1.4125		2.3623	2.1556	1.0951	1.0958	3.2182
N3	1.3133	2.3623		2.1285	3.3573	2.6064	1.0327
H4	1.1079	2.1556	2.1285		2.4893	3.1256	2.2398
H5	2.1934	1.0951	3.3573	2.4893		1.8936	4.1003
H6	2.1660	1.0958	2.6064	3.1256	1.8936		3.6116
H7	1.9092	3.2182	1.0327	2.2398	4.1003	3.6116

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP4/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	121.503	C1	C2	H6	118.887
C1	N3	H7	108.347	C2	C1	N3	120.093
C2	C1	H4	117.062	N3	C1	H4	122.846
H5	C2	H6	119.610

	hartrees
Energy at 0K	-132.921015
Energy at 298.15K	-132.925229
HF Energy	-132.477658
Nuclear repulsion energy	64.548277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3386	3274
2	A'	3283	3174
3	A'	3166	3062
4	A'	3145	3040
5	A'	1508	1458
6	A'	1449	1401
7	A'	1382	1337
8	A'	1228	1188
9	A'	1109	1072
10	A'	994	961
11	A'	497	481
12	A"	1132	1095
13	A"	823	795
14	A"	722	698
15	A"	523	506

Atom	x (Å)	y (Å)
C1	0.000	0.452
C2	1.128	-0.399
N3	-1.260	0.083
H4	0.185	1.541
H5	2.148	0.003
H6	0.999	-1.490
H7	-1.280	-0.954

	C1	C2	N3	H4	H5	H6	H7
C1		1.4131	1.3132	1.1040	2.1941	2.1834	1.9015
C2	1.4131		2.4365	2.1563	1.0958	1.0986	2.4712
N3	1.3132	2.4365		2.0529	3.4088	2.7520	1.0372
H4	1.1040	2.1563	2.0529		2.4929	3.1373	2.8931
H5	2.1941	1.0958	3.4088	2.4929		1.8839	3.5586
H6	2.1834	1.0986	2.7520	3.1373	1.8839		2.3403
H7	1.9015	2.4712	1.0372	2.8931	3.5586	2.3403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.461	C1	C2	H6	120.240
C1	N3	H7	107.419	C2	C1	N3	126.637
C2	C1	H4	117.363	N3	C1	H4	116.000
H5	C2	H6	118.299

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP4/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)