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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	-133.503761
Energy at 298.15K	-133.509246
HF Energy	-133.071822
Nuclear repulsion energy	70.748506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3263	2.44
2	A'	3228	3042	7.03
3	A'	3107	2927	11.34
4	A'	3093	2914	53.34
5	A'	1729	1629	37.15
6	A'	1539	1450	10.33
7	A'	1476	1390	16.87
8	A'	1441	1358	14.07
9	A'	1312	1236	37.01
10	A'	1094	1031	27.32
11	A'	962	907	5.65
12	A'	497	469	17.65
13	A"	3183	2999	12.41
14	A"	1543	1453	9.34
15	A"	1146	1080	4.19
16	A"	1114	1049	16.71
17	A"	700	660	60.41
18	A"	188	177	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	-1.040	-0.622	0.000
C2	0.000	0.453	0.000
N3	1.248	0.169	0.000
H4	-0.553	-1.599	0.000
H5	-1.682	-0.533	0.882
H6	-1.682	-0.533	-0.882
H7	-0.391	1.481	0.000
H8	1.816	1.020	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4959	2.4207	1.0909	1.0948	1.0948	2.2016	3.2950
C2	1.4959		1.2795	2.1248	2.1402	2.1402	1.1007	1.9028
N3	2.4207	1.2795		2.5236	3.1393	3.1393	2.0999	1.0239
H4	1.0909	2.1248	2.5236		1.7854	1.7854	3.0845	3.5321
H5	1.0948	2.1402	3.1393	1.7854		1.7644	2.5503	3.9282
H6	1.0948	2.1402	3.1393	1.7854	1.7644		2.5503	3.9282
H7	2.2016	1.1007	2.0999	3.0845	2.5503	2.5503		2.2552
H8	3.2950	1.9028	1.0239	3.5321	3.9282	3.9282	2.2552

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	121.233	C1	C2	H7	115.120
C2	C1	H4	109.457	C2	C1	H5	110.445
C2	C1	H6	110.445	C2	N3	H8	110.909
N3	C2	H7	123.647	H4	C1	H5	109.540
H4	C1	H6	109.540	H5	C1	H6	107.384

	hartrees
Energy at 0K	-133.502715
Energy at 298.15K	-133.508166
HF Energy	-133.070831
Nuclear repulsion energy	70.632155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3430	3232	6.31
2	A'	3202	3017	23.08
3	A'	3169	2986	23.03
4	A'	3099	2920	6.42
5	A'	1721	1622	35.70
6	A'	1545	1455	23.18
7	A'	1469	1384	21.71
8	A'	1453	1369	4.47
9	A'	1313	1237	55.54
10	A'	1098	1034	25.52
11	A'	941	887	2.65
12	A'	500	471	8.43
13	A"	3184	3000	8.91
14	A"	1536	1447	8.66
15	A"	1173	1105	44.35
16	A"	1110	1045	14.95
17	A"	696	656	10.78
18	A"	166	157	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	-1.030	-0.611	0.000
C2	0.000	0.482	0.000
N3	1.277	0.365	0.000
H4	-0.556	-1.596	0.000
H5	-1.674	-0.529	0.881
H6	-1.674	-0.529	-0.881
H7	-0.389	1.504	0.000
H8	1.531	-0.632	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5015	2.5046	1.0932	1.0947	1.0947	2.2096	2.5602
C2	1.5015		1.2823	2.1515	2.1446	2.1446	1.0933	1.8929
N3	2.5046	1.2823		2.6848	3.2066	3.2066	2.0180	1.0286
H4	1.0932	2.1515	2.6848		1.7792	1.7792	3.1046	2.2989
H5	1.0947	2.1446	3.2066	1.7792		1.7625	2.5608	3.3249
H6	1.0947	2.1446	3.2066	1.7792	1.7625		2.5608	3.3249
H7	2.2096	1.0933	2.0180	3.1046	2.5608	2.5608		2.8714
H8	2.5602	1.8929	1.0286	2.2989	3.3249	3.3249	2.8714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.057	C1	C2	H7	115.866
C2	C1	H4	111.052	C2	C1	H5	110.411
C2	C1	H6	110.411	C2	N3	H8	109.503
N3	C2	H7	116.078	H4	C1	H5	108.819
H4	C1	H6	108.819	H5	C1	H6	107.227

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)