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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	-133.626473
Energy at 298.15K	-133.631965
HF Energy	-133.091245
Nuclear repulsion energy	71.017547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3312	0.05
2	A'	3241	3046	4.14
3	A'	3116	2928	6.60
4	A'	3100	2913	46.28
5	A'	1718	1615	40.28
6	A'	1513	1422	10.55
7	A'	1439	1353	16.69
8	A'	1406	1321	11.74
9	A'	1283	1206	36.46
10	A'	1073	1008	30.00
11	A'	950	893	5.66
12	A'	485	456	17.16
13	A"	3197	3005	6.79
14	A"	1521	1430	7.77
15	A"	1137	1069	8.01
16	A"	1097	1031	9.53
17	A"	693	651	50.48
18	A"	201	189	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	-1.035	-0.623	0.000
C2	0.000	0.451	0.000
N3	1.244	0.170	0.000
H4	-0.556	-1.598	0.000
H5	-1.677	-0.533	0.877
H6	-1.677	-0.533	-0.877
H7	-0.381	1.477	0.000
H8	1.792	1.030	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4915	2.4131	1.0865	1.0903	1.0903	2.1994	3.2745
C2	1.4915		1.2754	2.1228	2.1325	2.1325	1.0947	1.8830
N3	2.4131	1.2754		2.5227	3.1295	3.1295	2.0858	1.0196
H4	1.0865	2.1228	2.5227		1.7779	1.7779	3.0799	3.5235
H5	1.0903	2.1325	3.1295	1.7779		1.7537	2.5467	3.9039
H6	1.0903	2.1325	3.1295	1.7779	1.7537		2.5467	3.9039
H7	2.1994	1.0947	2.0858	3.0799	2.5467	2.5467		2.2185
H8	3.2745	1.8830	1.0196	3.5235	3.9039	3.9039	2.2185

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP2=FULL/6-31G(2df,p)

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	121.218	C1	C2	H7	115.674
C2	C1	H4	109.867	C2	C1	H5	110.410
C2	C1	H6	110.410	C2	N3	H8	109.760
N3	C2	H7	123.107	H4	C1	H5	109.523
H4	C1	H6	109.523	H5	C1	H6	107.060

	hartrees
Energy at 0K	-133.625938
Energy at 298.15K	-133.631408
HF Energy	-133.090429
Nuclear repulsion energy	70.968362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3282	0.94
2	A'	3217	3024	13.03
3	A'	3165	2975	21.58
4	A'	3109	2922	4.31
5	A'	1714	1611	37.35
6	A'	1519	1428	22.84
7	A'	1445	1358	21.39
8	A'	1421	1336	4.57
9	A'	1286	1209	54.23
10	A'	1081	1016	26.44
11	A'	933	877	3.80
12	A'	492	463	7.57
13	A"	3197	3005	4.81
14	A"	1516	1424	7.66
15	A"	1170	1099	40.63
16	A"	1091	1026	9.73
17	A"	699	657	8.68
18	A"	180	169	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	-1.022	-0.612	0.000
C2	0.000	0.481	0.000
N3	1.269	0.367	0.000
H4	-0.553	-1.595	0.000
H5	-1.665	-0.529	0.876
H6	-1.665	-0.529	-0.876
H7	-0.397	1.496	0.000
H8	1.523	-0.623	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4959	2.4916	1.0888	1.0904	1.0904	2.1986	2.5450
C2	1.4959		1.2745	2.1479	2.1353	2.1353	1.0904	1.8809
N3	2.4916	1.2745		2.6779	3.1911	3.1911	2.0131	1.0219
H4	1.0888	2.1479	2.6779		1.7724	1.7724	3.0947	2.2928
H5	1.0904	2.1353	3.1911	1.7724		1.7527	2.5446	3.3081
H6	1.0904	2.1353	3.1911	1.7724	1.7527		2.5446	3.3081
H7	2.1986	1.0904	2.0131	3.0947	2.5446	2.5446		2.8597
H8	2.5450	1.8809	1.0219	2.2928	3.3081	3.3081	2.8597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.969	C1	C2	H7	115.552
C2	C1	H4	111.432	C2	C1	H5	110.318
C2	C1	H6	110.318	C2	N3	H8	109.493
N3	C2	H7	116.478	H4	C1	H5	108.845
H4	C1	H6	108.845	H5	C1	H6	106.960

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)