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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	-132.614941
Energy at 298.15K	-132.620449
HF Energy	-132.319885
Nuclear repulsion energy	70.104944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3128	15.48
2	A'	3188	3033	9.30
3	A'	3085	2934	7.82
4	A'	3051	2902	58.22
5	A'	1661	1581	11.81
6	A'	1577	1500	6.83
7	A'	1479	1407	12.51
8	A'	1423	1354	19.25
9	A'	1317	1253	64.23
10	A'	1094	1040	27.35
11	A'	919	875	10.60
12	A'	496	472	16.73
13	A"	3147	2994	14.67
14	A"	1588	1510	9.74
15	A"	1163	1107	1.17
16	A"	1137	1082	13.34
17	A"	713	679	71.59
18	A"	197	187	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	-1.058	-0.620	0.000
C2	0.000	0.466	0.000
N3	1.259	0.156	0.000
H4	-0.551	-1.587	0.000
H5	-1.695	-0.537	0.888
H6	-1.695	-0.537	-0.888
H7	-0.388	1.492	0.000
H8	1.865	0.999	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5158	2.4431	1.0927	1.0961	1.0961	2.2152	3.3406
C2	1.5158		1.2965	2.1260	2.1606	2.1606	1.0971	1.9392
N3	2.4431	1.2965		2.5128	3.1617	3.1617	2.1210	1.0378
H4	1.0927	2.1260	2.5128		1.7895	1.7895	3.0838	3.5387
H5	1.0961	2.1606	3.1617	1.7895		1.7756	2.5715	3.9774
H6	1.0961	2.1606	3.1617	1.7895	1.7756		2.5715	3.9774
H7	2.2152	1.0971	2.1210	3.0838	2.5715	2.5715		2.3065
H8	3.3406	1.9392	1.0378	3.5387	3.9774	3.9774	2.3065

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP2/3-21G*

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	120.425	C1	C2	H7	115.005
C2	C1	H4	108.088	C2	C1	H5	110.600
C2	C1	H6	110.600	C2	N3	H8	111.875
N3	C2	H7	124.570	H4	C1	H5	109.684
H4	C1	H6	109.684	H5	C1	H6	108.180

	hartrees
Energy at 0K	-132.614584
Energy at 298.15K	-132.620020
HF Energy	-132.319485
Nuclear repulsion energy	69.898434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3089	24.97
2	A'	3159	3005	33.95
3	A'	3138	2985	10.87
4	A'	3074	2924	6.90
5	A'	1632	1553	1.70
6	A'	1569	1493	22.09
7	A'	1479	1407	8.89
8	A'	1473	1402	22.72
9	A'	1305	1242	93.87
10	A'	1096	1043	24.99
11	A'	893	849	2.31
12	A'	491	467	8.34
13	A"	3147	2994	10.50
14	A"	1579	1502	8.47
15	A"	1187	1129	47.24
16	A"	1133	1078	13.13
17	A"	711	676	8.35
18	A"	157	149	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	-1.048	-0.620	0.000
C2	0.000	0.485	0.000
N3	1.291	0.373	0.000
H4	-0.566	-1.604	0.000
H5	-1.687	-0.538	0.887
H6	-1.687	-0.538	-0.887
H7	-0.400	1.500	0.000
H8	1.591	-0.624	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5231	2.5413	1.0963	1.0964	1.0964	2.2164	2.6395
C2	1.5231		1.2960	2.1651	2.1635	2.1635	1.0905	1.9398
N3	2.5413	1.2960		2.7130	3.2386	3.2386	2.0323	1.0413
H4	1.0963	2.1651	2.7130		1.7836	1.7836	3.1087	2.3698
H5	1.0964	2.1635	3.2386	1.7836		1.7739	2.5681	3.3976
H6	1.0964	2.1635	3.2386	1.7836	1.7739		2.5681	3.3976
H7	2.2164	1.0905	2.0323	3.1087	2.5681	2.5681		2.9115
H8	2.6395	1.9398	1.0413	2.3698	3.3976	3.3976	2.9115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.518	C1	C2	H7	114.985
C2	C1	H4	110.435	C2	C1	H5	110.302
C2	C1	H6	110.302	C2	N3	H8	111.717
N3	C2	H7	116.497	H4	C1	H5	108.873
H4	C1	H6	108.873	H5	C1	H6	107.998

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)