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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	-132.955059
Energy at 298.15K	-132.959236
HF Energy	-132.512169
Nuclear repulsion energy	65.280448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3310	0.79
2	A'	3343	3126	2.93
3	A'	3229	3020	4.23
4	A'	3141	2938	35.09
5	A'	1548	1448	14.00
6	A'	1492	1395	12.25
7	A'	1390	1300	13.06
8	A'	1242	1161	26.31
9	A'	1072	1003	4.24
10	A'	1026	959	8.88
11	A'	505	472	13.66
12	A"	1097	1026	0.40
13	A"	729	682	4.99
14	A"	692	647	118.25
15	A"	528	494	5.46

Atom	x (Å)	y (Å)
C1	0.000	0.415
C2	1.144	-0.383
N3	-1.183	-0.126
H4	0.140	1.496
H5	2.131	0.051
H6	1.040	-1.458
H7	-1.891	0.605

	C1	C2	N3	H4	H5	H6	H7
C1		1.3947	1.3010	1.0903	2.1618	2.1414	1.9007
C2	1.3947		2.3416	2.1308	1.0785	1.0793	3.1920
N3	1.3010	2.3416		2.0931	3.3192	2.5913	1.0176
H4	1.0903	2.1308	2.0931		2.4603	3.0876	2.2175
H5	2.1618	1.0785	3.3192	2.4603		1.8622	4.0601
H6	2.1414	1.0793	2.5913	3.0876	1.8622		3.5839
H7	1.9007	3.1920	1.0176	2.2175	4.0601	3.5839

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP3/TZVP

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	121.343	C1	C2	H6	119.347
C1	N3	H7	109.514	C2	C1	N3	120.556
C2	C1	H4	117.537	N3	C1	H4	121.907
H5	C2	H6	119.310

	hartrees
Energy at 0K	-132.953667
Energy at 298.15K	-132.957814
HF Energy	-132.511130
Nuclear repulsion energy	65.296357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3261	6.50
2	A'	3327	3112	6.08
3	A'	3216	3007	3.20
4	A'	3197	2990	18.67
5	A'	1542	1442	5.12
6	A'	1482	1386	2.07
7	A'	1385	1296	25.81
8	A'	1229	1149	30.34
9	A'	1091	1021	26.65
10	A'	1013	947	0.19
11	A'	507	474	10.08
12	A"	1110	1038	67.86
13	A"	705	660	46.21
14	A"	677	633	13.48
15	A"	507	474	0.19

Atom	x (Å)	y (Å)
C1	0.000	0.449
C2	1.118	-0.385
N3	-1.246	0.069
H4	0.170	1.522
H5	2.118	0.020
H6	1.003	-1.460
H7	-1.277	-0.952

	C1	C2	N3	H4	H5	H6	H7
C1		1.3949	1.3029	1.0862	2.1608	2.1567	1.8960
C2	1.3949		2.4071	2.1297	1.0787	1.0813	2.4610
N3	1.3029	2.4071		2.0292	3.3642	2.7193	1.0214
H4	1.0862	2.1297	2.0292		2.4597	3.0963	2.8663
H5	2.1608	1.0787	3.3642	2.4597		1.8530	3.5310
H6	2.1567	1.0813	2.7193	3.0963	1.8530		2.3354
H7	1.8960	2.4610	1.0214	2.8663	3.5310	2.3354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.221	C1	C2	H6	120.619
C1	N3	H7	108.707	C2	C1	N3	126.282
C2	C1	H4	117.730	N3	C1	H4	115.987
H5	C2	H6	118.160

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)