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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	-133.567916
Energy at 298.15K	-133.573401
HF Energy	-133.100087
Nuclear repulsion energy	70.751296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3331	3.79
2	A'	3161	3019	12.69
3	A'	3053	2916	32.85
4	A'	3044	2907	35.10
5	A'	1761	1682	42.02
6	A'	1510	1442	10.53
7	A'	1482	1415	29.26
8	A'	1429	1365	13.93
9	A'	1319	1260	29.67
10	A'	1093	1044	24.55
11	A'	948	905	5.27
12	A'	496	474	17.82
13	A"	3115	2975	18.76
14	A"	1509	1441	10.91
15	A"	1150	1098	6.96
16	A"	1107	1057	14.01
17	A"	696	665	60.79
18	A"	185	177	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.036	-0.636	0.000
C2	0.000	0.454	0.000
N3	1.245	0.183	0.000
H4	-0.541	-1.610	0.000
H5	-1.681	-0.556	0.883
H6	-1.681	-0.556	-0.883
H7	-0.384	1.485	0.000
H8	1.789	1.047	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5033	2.4232	1.0926	1.0969	1.0969	2.2189	3.2882
C2	1.5033		1.2737	2.1338	2.1509	2.1509	1.1008	1.8851
N3	2.4232	1.2737		2.5314	3.1446	3.1446	2.0852	1.0207
H4	1.0926	2.1338	2.5314		1.7862	1.7862	3.0995	3.5345
H5	1.0969	2.1509	3.1446	1.7862		1.7665	2.5748	3.9236
H6	1.0969	2.1509	3.1446	1.7862	1.7665		2.5748	3.9236
H7	2.2189	1.1008	2.0852	3.0995	2.5748	2.5748		2.2174
H8	3.2882	1.8851	1.0207	3.5345	3.9236	3.9236	2.2174

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: CCD/6-311G*

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	121.303	C1	C2	H7	116.021
C2	C1	H4	109.553	C2	C1	H5	110.659
C2	C1	H6	110.659	C2	N3	H8	110.000
N3	C2	H7	122.676	H4	C1	H5	109.331
H4	C1	H6	109.331	H5	C1	H6	107.264

	hartrees
Energy at 0K	-133.566218
Energy at 298.15K	-133.571651
HF Energy	-133.098437
Nuclear repulsion energy	70.668257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3444	3290	9.19
2	A'	3137	2996	34.72
3	A'	3109	2969	18.95
4	A'	3044	2908	10.22
5	A'	1758	1680	43.37
6	A'	1516	1448	26.72
7	A'	1463	1397	25.30
8	A'	1436	1372	7.07
9	A'	1322	1263	50.66
10	A'	1090	1041	19.27
11	A'	930	888	2.24
12	A'	500	478	8.49
13	A"	3118	2978	14.39
14	A"	1505	1437	11.28
15	A"	1169	1117	53.82
16	A"	1099	1050	7.83
17	A"	692	661	8.73
18	A"	153	146	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	-1.023	-0.625	0.000
C2	0.000	0.485	0.000
N3	1.269	0.380	0.000
H4	-0.542	-1.610	0.000
H5	-1.669	-0.550	0.883
H6	-1.669	-0.550	-0.883
H7	-0.401	1.505	0.000
H8	1.535	-0.609	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5094	2.5023	1.0954	1.0967	1.0967	2.2190	2.5582
C2	1.5094		1.2733	2.1638	2.1532	2.1532	1.0962	1.8852
N3	2.5023	1.2733		2.6906	3.2057	3.2057	2.0140	1.0238
H4	1.0954	2.1638	2.6906		1.7811	1.7811	3.1180	2.3065
H5	1.0967	2.1532	3.2057	1.7811		1.7651	2.5708	3.3246
H6	1.0967	2.1532	3.2057	1.7811	1.7651		2.5708	3.3246
H7	2.2190	1.0962	2.0140	3.1180	2.5708	2.5708		2.8670
H8	2.5582	1.8852	1.0238	2.3065	3.3246	3.3246	2.8670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.909	C1	C2	H7	115.874
C2	C1	H4	111.349	C2	C1	H5	110.420
C2	C1	H6	110.420	C2	N3	H8	109.830
N3	C2	H7	116.218	H4	C1	H5	108.680
H4	C1	H6	108.680	H5	C1	H6	107.172

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: CCD/6-311G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)