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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	-133.514748
Energy at 298.15K	-133.520233
HF Energy	-133.072431
Nuclear repulsion energy	70.786842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3269	4.11
2	A'	3215	3018	9.49
3	A'	3104	2914	22.83
4	A'	3094	2904	39.70
5	A'	1787	1677	44.20
6	A'	1537	1443	9.40
7	A'	1496	1404	23.21
8	A'	1450	1361	10.23
9	A'	1323	1241	34.16
10	A'	1100	1032	24.91
11	A'	963	904	5.70
12	A'	499	468	18.31
13	A"	3167	2973	15.69
14	A"	1538	1444	9.18
15	A"	1157	1086	5.81
16	A"	1117	1049	15.75
17	A"	700	657	60.02
18	A"	184	173	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	-1.037	-0.629	0.000
C2	0.000	0.454	0.000
N3	1.245	0.175	0.000
H4	-0.546	-1.604	0.000
H5	-1.681	-0.545	0.883
H6	-1.681	-0.545	-0.883
H7	-0.382	1.484	0.000
H8	1.798	1.037	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4995	2.4196	1.0915	1.0957	1.0957	2.2120	3.2888
C2	1.4995		1.2758	2.1286	2.1454	2.1454	1.0986	1.8906
N3	2.4196	1.2758		2.5237	3.1398	3.1398	2.0884	1.0244
H4	1.0915	2.1286	2.5237		1.7855	1.7855	3.0917	3.5308
H5	1.0957	2.1454	3.1398	1.7855		1.7653	2.5657	3.9228
H6	1.0957	2.1454	3.1398	1.7855	1.7653		2.5657	3.9228
H7	2.2120	1.0986	2.0884	3.0917	2.5657	2.5657		2.2261
H8	3.2888	1.8906	1.0244	3.5308	3.9228	3.9228	2.2261

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP3/6-31G*

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	121.132	C1	C2	H7	115.871
C2	C1	H4	109.467	C2	C1	H5	110.557
C2	C1	H6	110.557	C2	N3	H8	110.073
N3	C2	H7	122.998	H4	C1	H5	109.444
H4	C1	H6	109.444	H5	C1	H6	107.336

	hartrees
Energy at 0K	-133.513785
Energy at 298.15K	-133.519245
HF Energy	-133.071399
Nuclear repulsion energy	70.718488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3441	3230	8.59
2	A'	3189	2993	30.68
3	A'	3164	2970	17.83
4	A'	3097	2907	7.65
5	A'	1787	1678	45.00
6	A'	1544	1449	22.07
7	A'	1479	1388	23.31
8	A'	1458	1368	4.68
9	A'	1328	1247	54.17
10	A'	1102	1035	22.88
11	A'	947	889	2.21
12	A'	505	474	8.65
13	A"	3171	2977	11.59
14	A"	1532	1438	8.61
15	A"	1178	1105	47.70
16	A"	1115	1047	12.95
17	A"	703	660	10.84
18	A"	164	154	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-1.024	-0.618	0.000
C2	0.000	0.485	0.000
N3	1.270	0.372	0.000
H4	-0.543	-1.601	0.000
H5	-1.669	-0.541	0.882
H6	-1.669	-0.541	-0.882
H7	-0.398	1.504	0.000
H8	1.532	-0.621	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5053	2.4987	1.0942	1.0954	1.0954	2.2124	2.5563
C2	1.5053		1.2751	2.1559	2.1485	2.1485	1.0937	1.8898
N3	2.4987	1.2751		2.6801	3.2015	3.2015	2.0158	1.0272
H4	1.0942	2.1559	2.6801		1.7803	1.7803	3.1084	2.2954
H5	1.0954	2.1485	3.2015	1.7803		1.7642	2.5639	3.3215
H6	1.0954	2.1485	3.2015	1.7803	1.7642		2.5639	3.3215
H7	2.2124	1.0937	2.0158	3.1084	2.5639	2.5639		2.8708
H8	2.5563	1.8898	1.0272	2.2954	3.3215	3.3215	2.8708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.783	C1	C2	H7	115.789
C2	C1	H4	111.078	C2	C1	H5	110.409
C2	C1	H6	110.409	C2	N3	H8	109.868
N3	C2	H7	116.428	H4	C1	H5	108.788
H4	C1	H6	108.788	H5	C1	H6	107.266

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)