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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	-133.546326
Energy at 298.15K	-133.551814
HF Energy	-133.082581
Nuclear repulsion energy	70.891546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3297	2.65
2	A'	3260	3047	8.17
3	A'	3132	2926	13.07
4	A'	3119	2914	53.26
5	A'	1733	1619	38.11
6	A'	1536	1435	8.76
7	A'	1471	1374	14.73
8	A'	1435	1341	9.65
9	A'	1306	1220	36.16
10	A'	1090	1019	29.06
11	A'	959	896	4.97
12	A'	495	462	16.89
13	A"	3215	3004	13.81
14	A"	1541	1440	7.60
15	A"	1148	1073	5.93
16	A"	1111	1038	14.69
17	A"	698	652	54.13
18	A"	188	176	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.040	-0.617	0.000
C2	0.000	0.454	0.000
N3	1.248	0.160	0.000
H4	-0.559	-1.590	0.000
H5	-1.680	-0.528	0.877
H6	-1.680	-0.528	-0.877
H7	-0.373	1.483	0.000
H8	1.799	1.020	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4936	2.4165	1.0855	1.0894	1.0894	2.2032	3.2776
C2	1.4936		1.2819	2.1193	2.1347	2.1347	1.0937	1.8860
N3	2.4165	1.2819		2.5150	3.1327	3.1327	2.0920	1.0213
H4	1.0855	2.1193	2.5150		1.7761	1.7761	3.0781	3.5170
H5	1.0894	2.1347	3.1327	1.7761		1.7549	2.5533	3.9076
H6	1.0894	2.1347	3.1327	1.7761	1.7549		2.5533	3.9076
H7	2.2032	1.0937	2.0920	3.0781	2.5533	2.5533		2.2214
H8	3.2776	1.8860	1.0213	3.5170	3.9076	3.9076	2.2214

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP2=FULL/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	120.875	C1	C2	H7	115.895
C2	C1	H4	109.502	C2	C1	H5	110.497
C2	C1	H6	110.497	C2	N3	H8	109.418
N3	C2	H7	123.229	H4	C1	H5	109.502
H4	C1	H6	109.502	H5	C1	H6	107.308

	hartrees
Energy at 0K	-133.545254
Energy at 298.15K	-133.550705
HF Energy	-133.081577
Nuclear repulsion energy	70.798665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3264	6.47
2	A'	3235	3023	21.74
3	A'	3189	2980	27.62
4	A'	3125	2920	7.45
5	A'	1725	1612	36.18
6	A'	1542	1440	20.27
7	A'	1465	1369	19.41
8	A'	1447	1352	3.78
9	A'	1306	1220	52.86
10	A'	1095	1023	24.30
11	A'	939	878	2.68
12	A'	498	465	8.59
13	A"	3218	3007	10.22
14	A"	1534	1433	7.04
15	A"	1179	1102	42.78
16	A"	1103	1031	11.13
17	A"	696	650	11.27
18	A"	164	153	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-1.028	-0.610	0.000
C2	0.000	0.482	0.000
N3	1.276	0.364	0.000
H4	-0.557	-1.591	0.000
H5	-1.669	-0.527	0.877
H6	-1.669	-0.527	-0.877
H7	-0.390	1.498	0.000
H8	1.521	-0.630	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4994	2.5011	1.0880	1.0892	1.0892	2.2026	2.5493
C2	1.4994		1.2812	2.1464	2.1380	2.1380	1.0890	1.8842
N3	2.5011	1.2812		2.6801	3.1988	3.1988	2.0156	1.0237
H4	1.0880	2.1464	2.6801		1.7707	1.7707	3.0939	2.2902
H5	1.0892	2.1380	3.1988	1.7707		1.7540	2.5506	3.3098
H6	1.0892	2.1380	3.1988	1.7707	1.7540		2.5506	3.3098
H7	2.2026	1.0890	2.0156	3.0939	2.5506	2.5506		2.8607
H8	2.5493	1.8842	1.0237	2.2902	3.3098	3.3098	2.8607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.003	C1	C2	H7	115.721
C2	C1	H4	111.107	C2	C1	H5	110.356
C2	C1	H6	110.356	C2	N3	H8	109.148
N3	C2	H7	116.276	H4	C1	H5	108.836
H4	C1	H6	108.836	H5	C1	H6	107.250

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)