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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	-133.602526
Energy at 298.15K	-133.608004
HF Energy	-133.090916
Nuclear repulsion energy	70.855251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3317	0.02
2	A'	3230	3051	4.36
3	A'	3105	2933	8.00
4	A'	3092	2921	44.68
5	A'	1711	1616	39.73
6	A'	1501	1418	10.00
7	A'	1435	1356	17.68
8	A'	1401	1324	10.54
9	A'	1280	1209	35.77
10	A'	1067	1008	28.93
11	A'	942	890	5.67
12	A'	483	456	17.05
13	A"	3185	3008	7.23
14	A"	1508	1425	7.56
15	A"	1134	1071	7.98
16	A"	1090	1030	9.85
17	A"	688	650	49.92
18	A"	198	187	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-1.037	-0.625	0.000
C2	0.000	0.453	0.000
N3	1.247	0.170	0.000
H4	-0.555	-1.601	0.000
H5	-1.680	-0.535	0.878
H6	-1.680	-0.535	-0.878
H7	-0.381	1.481	0.000
H8	1.793	1.032	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4962	2.4180	1.0885	1.0925	1.0925	2.2064	3.2798
C2	1.4962		1.2785	2.1280	2.1384	2.1384	1.0963	1.8843
N3	2.4180	1.2785		2.5259	3.1362	3.1362	2.0904	1.0212
H4	1.0885	2.1280	2.5259		1.7817	1.7817	3.0873	3.5280
H5	1.0925	2.1384	3.1362	1.7817		1.7568	2.5548	3.9108
H6	1.0925	2.1384	3.1362	1.7817	1.7568		2.5548	3.9108
H7	2.2064	1.0963	2.0904	3.0873	2.5548	2.5548		2.2201
H8	3.2798	1.8843	1.0212	3.5280	3.9108	3.9108	2.2201

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP2/6-31G(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	121.051	C1	C2	H7	115.790
C2	C1	H4	109.827	C2	C1	H5	110.416
C2	C1	H6	110.416	C2	N3	H8	109.537
N3	C2	H7	123.159	H4	C1	H5	109.552
H4	C1	H6	109.552	H5	C1	H6	107.033

	hartrees
Energy at 0K	-133.601864
Energy at 298.15K	-133.607317
HF Energy	-133.090051
Nuclear repulsion energy	70.794844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3285	1.04
2	A'	3206	3028	13.44
3	A'	3155	2980	21.17
4	A'	3098	2926	4.49
5	A'	1704	1609	36.83
6	A'	1507	1424	22.34
7	A'	1441	1361	20.54
8	A'	1415	1336	5.03
9	A'	1283	1212	54.41
10	A'	1076	1016	24.35
11	A'	925	874	3.75
12	A'	491	463	7.54
13	A"	3186	3009	5.16
14	A"	1502	1418	7.54
15	A"	1166	1101	40.35
16	A"	1082	1022	9.68
17	A"	692	654	8.66
18	A"	176	166	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	-1.024	-0.614	0.000
C2	0.000	0.483	0.000
N3	1.273	0.367	0.000
H4	-0.552	-1.597	0.000
H5	-1.669	-0.531	0.878
H6	-1.669	-0.531	-0.878
H7	-0.396	1.501	0.000
H8	1.521	-0.626	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5008	2.4975	1.0909	1.0926	1.0926	2.2065	2.5451
C2	1.5008		1.2781	2.1525	2.1414	2.1414	1.0922	1.8827
N3	2.4975	1.2781		2.6810	3.1986	3.1986	2.0177	1.0237
H4	1.0909	2.1525	2.6810		1.7762	1.7762	3.1025	2.2891
H5	1.0926	2.1414	3.1986	1.7762		1.7563	2.5540	3.3098
H6	1.0926	2.1414	3.1986	1.7762	1.7563		2.5540	3.3098
H7	2.2065	1.0922	2.0177	3.1025	2.5540	2.5540		2.8637
H8	2.5451	1.8827	1.0237	2.2891	3.3098	3.3098	2.8637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.800	C1	C2	H7	115.728
C2	C1	H4	111.331	C2	C1	H5	110.332
C2	C1	H6	110.332	C2	N3	H8	109.256
N3	C2	H7	116.472	H4	C1	H5	108.874
H4	C1	H6	108.874	H5	C1	H6	106.980

All results from a given calculation for CH3CHNH (ethanimine)

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

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)