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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	-133.309031
Energy at 298.15K	-133.314527
HF Energy	-133.007947
Nuclear repulsion energy	69.987710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3379	3211	14.49
2	A'	3176	3017	13.22
3	A'	3064	2911	34.56
4	A'	3055	2902	39.36
5	A'	1677	1594	21.51
6	A'	1555	1477	9.01
7	A'	1482	1408	10.58
8	A'	1434	1363	19.75
9	A'	1309	1244	46.82
10	A'	1094	1040	34.68
11	A'	959	911	7.76
12	A'	503	478	18.68
13	A"	3133	2976	20.81
14	A"	1555	1477	10.47
15	A"	1159	1102	0.47
16	A"	1124	1068	19.83
17	A"	714	679	75.82
18	A"	181	172	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	-1.589	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		1.5080	2.4468	1.0962	1.0998	1.0998	2.2222	3.3438
C2	1.5080		1.3045	2.1325	2.1596	2.1596	1.1007	1.9520
N3	2.4468	1.3045		2.5316	3.1718	3.1718	2.1190	1.0333
H4	1.0962	2.1325	2.5316		1.7911	1.7911	3.0994	3.5538
H5	1.0998	2.1596	3.1718	1.7911		1.7753	2.5844	3.9882
H6	1.0998	2.1596	3.1718	1.7911	1.7753		2.5844	3.9882
H7	2.2222	1.1007	2.1190	3.0994	2.5844	2.5844		2.3082
H8	3.3438	1.9520	1.0333	3.5538	3.9882	3.9882	2.3082

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	120.740	C1	C2	H7	115.948
C2	C1	H4	108.916	C2	C1	H5	110.840
C2	C1	H6	110.840	C2	N3	H8	112.714
N3	C2	H7	123.312	H4	C1	H5	109.296
H4	C1	H6	109.296	H5	C1	H6	107.624

	hartrees
Energy at 0K	-133.307617
Energy at 298.15K	-133.313059
HF Energy	-133.006473
Nuclear repulsion energy	69.789906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	3166	22.21
2	A'	3165	3007	48.51
3	A'	3138	2982	6.21
4	A'	3051	2899	10.70
5	A'	1647	1565	14.36
6	A'	1556	1478	22.52
7	A'	1478	1404	14.08
8	A'	1463	1390	9.27
9	A'	1297	1233	74.15
10	A'	1101	1046	31.54
11	A'	931	885	1.85
12	A'	493	469	9.82
13	A"	3136	2979	15.28
14	A"	1546	1469	8.96
15	A"	1178	1119	46.52
16	A"	1124	1068	21.36
17	A"	708	673	13.27
18	A"	155	148	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.054	-0.605	0.000
C2	0.000	0.487	0.000
N3	1.297	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	-0.374	1.514	0.000
H8	1.595	-0.639	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5175	2.5392	1.0997	1.0998	1.0998	2.2254	2.6493
C2	1.5175		1.3042	2.1669	2.1650	2.1650	1.0933	1.9526
N3	2.5392	1.3042		2.7127	3.2444	3.2444	2.0349	1.0367
H4	1.0997	2.1669	2.7127		1.7860	1.7860	3.1208	2.3822
H5	1.0998	2.1650	3.2444	1.7860		1.7746	2.5850	3.4128
H6	1.0998	2.1650	3.2444	1.7860	1.7746		2.5850	3.4128
H7	2.2254	1.0933	2.0349	3.1208	2.5850	2.5850		2.9182
H8	2.6493	1.9526	1.0367	2.3822	3.4128	3.4128	2.9182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.131	C1	C2	H7	115.994
C2	C1	H4	110.768	C2	C1	H5	110.614
C2	C1	H6	110.614	C2	N3	H8	112.551
N3	C2	H7	115.875	H4	C1	H5	108.587
H4	C1	H6	108.587	H5	C1	H6	107.575

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)