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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	-133.573616
Energy at 298.15K	-133.579093
HF Energy	-133.099745
Nuclear repulsion energy	70.662486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3322	5.37
2	A'	3149	3015	14.14
3	A'	3042	2913	27.92
4	A'	3031	2902	46.38
5	A'	1737	1663	48.39
6	A'	1508	1444	10.29
7	A'	1473	1410	32.34
8	A'	1425	1365	15.17
9	A'	1314	1258	28.29
10	A'	1090	1043	25.45
11	A'	944	903	4.76
12	A'	494	473	17.57
13	A"	3102	2970	20.52
14	A"	1508	1444	10.41
15	A"	1140	1091	5.92
16	A"	1101	1054	15.34
17	A"	694	664	58.94
18	A"	185	177	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	-1.038	-0.634	0.000
C2	0.000	0.454	0.000
N3	1.247	0.180	0.000
H4	-0.545	-1.609	0.000
H5	-1.684	-0.552	0.884
H6	-1.684	-0.552	-0.884
H7	-0.383	1.487	0.000
H8	1.794	1.043	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5038	2.4261	1.0932	1.0975	1.0975	2.2194	3.2912
C2	1.5038		1.2773	2.1345	2.1513	2.1513	1.1016	1.8881
N3	2.4261	1.2773		2.5328	3.1478	3.1478	2.0901	1.0216
H4	1.0932	2.1345	2.5328		1.7877	1.7877	3.1006	3.5366
H5	1.0975	2.1513	3.1478	1.7877		1.7677	2.5746	3.9267
H6	1.0975	2.1513	3.1478	1.7877	1.7677		2.5746	3.9267
H7	2.2194	1.1016	2.0901	3.1006	2.5746	2.5746		2.2221
H8	3.2912	1.8881	1.0216	3.5366	3.9267	3.9267	2.2221

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: QCISD/6-311G*

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	121.255	C1	C2	H7	115.970
C2	C1	H4	109.536	C2	C1	H5	110.617
C2	C1	H6	110.617	C2	N3	H8	109.927
N3	C2	H7	122.775	H4	C1	H5	109.377
H4	C1	H6	109.377	H5	C1	H6	107.275

	hartrees
Energy at 0K	-133.571960
Energy at 298.15K	-133.577381
HF Energy	-133.098089
Nuclear repulsion energy	70.564362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3279	11.39
2	A'	3125	2991	39.35
3	A'	3099	2967	17.67
4	A'	3035	2905	11.38
5	A'	1732	1658	51.43
6	A'	1513	1449	27.57
7	A'	1458	1396	24.03
8	A'	1433	1372	6.72
9	A'	1318	1262	53.67
10	A'	1087	1041	18.77
11	A'	924	884	2.16
12	A'	497	476	8.56
13	A"	3105	2973	15.90
14	A"	1503	1439	10.73
15	A"	1161	1112	51.51
16	A"	1093	1046	8.62
17	A"	688	659	9.26
18	A"	151	145	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.026	-0.624	0.000
C2	0.000	0.484	0.000
N3	1.273	0.378	0.000
H4	-0.547	-1.610	0.000
H5	-1.672	-0.547	0.883
H6	-1.672	-0.547	-0.883
H7	-0.400	1.505	0.000
H8	1.537	-0.612	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5104	2.5074	1.0960	1.0973	1.0973	2.2196	2.5630
C2	1.5104		1.2770	2.1648	2.1540	2.1540	1.0967	1.8881
N3	2.5074	1.2770		2.6953	3.2106	3.2106	2.0172	1.0248
H4	1.0960	2.1648	2.6953		1.7825	1.7825	3.1191	2.3110
H5	1.0973	2.1540	3.2106	1.7825		1.7663	2.5709	3.3295
H6	1.0973	2.1540	3.2106	1.7825	1.7663		2.5709	3.3295
H7	2.2196	1.0967	2.0172	3.1191	2.5709	2.5709		2.8700
H8	2.5630	1.8881	1.0248	2.3110	3.3295	3.3295	2.8700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.004	C1	C2	H7	115.819
C2	C1	H4	111.326	C2	C1	H5	110.384
C2	C1	H6	110.384	C2	N3	H8	109.739
N3	C2	H7	116.177	H4	C1	H5	108.721
H4	C1	H6	108.721	H5	C1	H6	107.191

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: QCISD/6-311G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)