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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	-133.524330
Energy at 298.15K	-133.529796
HF Energy	-133.071767
Nuclear repulsion energy	70.600007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3431	3268	7.10
2	A'	3177	3025	11.77
3	A'	3068	2922	23.30
4	A'	3057	2911	45.58
5	A'	1751	1668	45.66
6	A'	1527	1455	8.35
7	A'	1479	1409	23.34
8	A'	1440	1371	11.68
9	A'	1313	1250	33.17
10	A'	1092	1040	25.07
11	A'	955	909	5.09
12	A'	495	471	17.51
13	A"	3129	2980	18.73
14	A"	1529	1456	8.36
15	A"	1141	1087	4.31
16	A"	1107	1054	16.97
17	A"	695	662	57.31
18	A"	181	173	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.041	-0.627	0.000
C2	0.000	0.455	0.000
N3	1.249	0.171	0.000
H4	-0.551	-1.606	0.000
H5	-1.686	-0.542	0.885
H6	-1.686	-0.542	-0.885
H7	-0.382	1.488	0.000
H8	1.805	1.036	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5014	2.4255	1.0940	1.0982	1.0982	2.2152	3.2960
C2	1.5014		1.2811	2.1331	2.1491	2.1491	1.1013	1.8959
N3	2.4255	1.2811		2.5301	3.1477	3.1477	2.0962	1.0276
H4	1.0940	2.1331	2.5301		1.7892	1.7892	3.0981	3.5399
H5	1.0982	2.1491	3.1477	1.7892		1.7694	2.5696	3.9316
H6	1.0982	2.1491	3.1477	1.7892	1.7694		2.5696	3.9316
H7	2.2152	1.1013	2.0962	3.0981	2.5696	2.5696		2.2328
H8	3.2960	1.8959	1.0276	3.5399	3.9316	3.9316	2.2328

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: QCISD/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	121.107	C1	C2	H7	115.816
C2	C1	H4	109.542	C2	C1	H5	110.565
C2	C1	H6	110.565	C2	N3	H8	109.927
N3	C2	H7	123.077	H4	C1	H5	109.400
H4	C1	H6	109.400	H5	C1	H6	107.331

	hartrees
Energy at 0K	-133.523449
Energy at 298.15K	-133.528887
HF Energy	-133.070720
Nuclear repulsion energy	70.514739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3391	3229	11.83
2	A'	3151	3001	37.04
3	A'	3129	2980	16.06
4	A'	3061	2915	9.75
5	A'	1748	1665	47.06
6	A'	1533	1460	21.60
7	A'	1467	1397	21.68
8	A'	1448	1379	4.67
9	A'	1319	1256	54.95
10	A'	1095	1043	21.94
11	A'	937	892	2.02
12	A'	500	477	8.54
13	A"	3133	2983	14.29
14	A"	1522	1450	7.76
15	A"	1163	1108	44.70
16	A"	1105	1052	13.35
17	A"	697	663	11.40
18	A"	160	152	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	-1.028	-0.618	0.000
C2	0.000	0.485	0.000
N3	1.276	0.371	0.000
H4	-0.550	-1.605	0.000
H5	-1.675	-0.539	0.884
H6	-1.675	-0.539	-0.884
H7	-0.397	1.506	0.000
H8	1.536	-0.625	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5074	2.5073	1.0968	1.0980	1.0980	2.2158	2.5648
C2	1.5074		1.2806	2.1604	2.1525	2.1525	1.0961	1.8954
N3	2.5073	1.2806		2.6904	3.2115	3.2115	2.0212	1.0304
H4	1.0968	2.1604	2.6904		1.7840	1.7840	3.1147	2.3049
H5	1.0980	2.1525	3.2115	1.7840		1.7683	2.5683	3.3317
H6	1.0980	2.1525	3.2115	1.7840	1.7683		2.5683	3.3317
H7	2.2158	1.0961	2.0212	3.1147	2.5683	2.5683		2.8779
H8	2.5648	1.8954	1.0304	2.3049	3.3317	3.3317	2.8779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.946	C1	C2	H7	115.756
C2	C1	H4	111.136	C2	C1	H5	110.422
C2	C1	H6	110.422	C2	N3	H8	109.730
N3	C2	H7	116.299	H4	C1	H5	108.748
H4	C1	H6	108.748	H5	C1	H6	107.259

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)