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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS NH up	¹A^'
1	2	no	CS NH down	¹A^'

	hartrees
Energy at 0K	-133.305284
Energy at 298.15K	-133.310781
HF Energy	-133.007908
Nuclear repulsion energy	69.978072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3379	3233	14.54
2	A'	3175	3038	13.31
3	A'	3064	2931	34.73
4	A'	3055	2923	39.33
5	A'	1677	1605	21.49
6	A'	1555	1488	8.98
7	A'	1482	1418	10.52
8	A'	1434	1372	19.85
9	A'	1309	1253	46.77
10	A'	1094	1047	34.67
11	A'	959	918	7.72
12	A'	503	482	18.67
13	A"	3132	2997	20.91
14	A"	1555	1488	10.44
15	A"	1159	1109	0.45
16	A"	1124	1075	19.89
17	A"	714	683	75.78
18	A"	181	174	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	-1.064	-0.606	0.000
C2	0.000	0.463	0.000
N3	1.265	0.144	0.000
H4	-0.580	-1.590	0.000
H5	-1.707	-0.518	0.888
H6	-1.707	-0.518	-0.888
H7	-0.362	1.502	0.000
H8	1.885	0.971	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5083	2.4472	1.0963	1.1000	1.1000	2.2225	3.3442
C2	1.5083		1.3047	2.1328	2.1599	2.1599	1.1008	1.9521
N3	2.4472	1.3047		2.5319	3.1723	3.1723	2.1193	1.0333
H4	1.0963	2.1328	2.5319		1.7913	1.7913	3.0998	3.5542
H5	1.1000	2.1599	3.1723	1.7913		1.7756	2.5846	3.9886
H6	1.1000	2.1599	3.1723	1.7913	1.7756		2.5846	3.9886
H7	2.2225	1.1008	2.1193	3.0998	2.5846	2.5846		2.3084
H8	3.3442	1.9521	1.0333	3.5542	3.9886	3.9886	2.3084

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP2/6-31G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

	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	N3	120.740	C1	C2	H7	115.944
C2	C1	H4	108.915	C2	C1	H5	110.835
C2	C1	H6	110.835	C2	N3	H8	112.704
N3	C2	H7	123.316	H4	C1	H5	109.300
H4	C1	H6	109.300	H5	C1	H6	107.627

	hartrees
Energy at 0K	-133.303876
Energy at 298.15K	-133.309318
HF Energy	-133.006433
Nuclear repulsion energy	69.780313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3188	22.26
2	A'	3165	3028	48.59
3	A'	3138	3002	6.29
4	A'	3051	2919	10.75
5	A'	1647	1576	14.33
6	A'	1556	1488	22.53
7	A'	1477	1414	14.05
8	A'	1463	1399	9.30
9	A'	1297	1241	74.15
10	A'	1101	1053	31.48
11	A'	931	891	1.85
12	A'	493	472	9.83
13	A"	3135	3000	15.37
14	A"	1546	1479	8.93
15	A"	1178	1127	46.57
16	A"	1124	1076	21.33
17	A"	708	677	13.27
18	A"	155	149	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.054	-0.605	0.000
C2	0.000	0.487	0.000
N3	1.298	0.354	0.000
H4	-0.585	-1.600	0.000
H5	-1.698	-0.522	0.887
H6	-1.698	-0.522	-0.887
H7	-0.375	1.514	0.000
H8	1.596	-0.639	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5177	2.5396	1.0998	1.0999	1.0999	2.2256	2.6496
C2	1.5177		1.3043	2.1672	2.1653	2.1653	1.0934	1.9527
N3	2.5396	1.3043		2.7131	3.2448	3.2448	2.0351	1.0368
H4	1.0998	2.1672	2.7131		1.7862	1.7862	3.1212	2.3825
H5	1.0999	2.1653	3.2448	1.7862		1.7749	2.5853	3.4132
H6	1.0999	2.1653	3.2448	1.7862	1.7749		2.5853	3.4132
H7	2.2256	1.0934	2.0351	3.1212	2.5853	2.5853		2.9184
H8	2.6496	1.9527	1.0368	2.3825	3.4132	3.4132	2.9184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.133	C1	C2	H7	115.990
C2	C1	H4	110.765	C2	C1	H5	110.610
C2	C1	H6	110.610	C2	N3	H8	112.543
N3	C2	H7	115.877	H4	C1	H5	108.592
H4	C1	H6	108.592	H5	C1	H6	107.579

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP2/6-31G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)