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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	-132.641478
Energy at 298.15K	-132.646964
HF Energy	-132.320229
Nuclear repulsion energy	70.076297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3121	21.14
2	A'	3137	3000	11.85
3	A'	3039	2907	10.98
4	A'	3017	2886	48.50
5	A'	1686	1612	12.12
6	A'	1562	1494	5.79
7	A'	1470	1406	12.66
8	A'	1446	1383	25.24
9	A'	1315	1258	58.69
10	A'	1092	1044	22.75
11	A'	910	871	10.24
12	A'	493	471	16.99
13	A"	3093	2958	17.91
14	A"	1568	1500	9.20
15	A"	1151	1101	2.73
16	A"	1130	1081	11.90
17	A"	703	672	71.23
18	A"	190	182	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.054	-0.631	0.000
C2	0.000	0.465	0.000
N3	1.256	0.171	0.000
H4	-0.542	-1.600	0.000
H5	-1.694	-0.553	0.891
H6	-1.694	-0.553	-0.891
H7	-0.395	1.492	0.000
H8	1.860	1.015	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5209	2.4449	1.0961	1.0998	1.0998	2.2226	3.3468
C2	1.5209		1.2898	2.1353	2.1679	2.1679	1.0998	1.9395
N3	2.4449	1.2898		2.5232	3.1652	3.1652	2.1144	1.0384
H4	1.0961	2.1353	2.5232		1.7941	1.7941	3.0952	3.5507
H5	1.0998	2.1679	3.1652	1.7941		1.7817	2.5806	3.9853
H6	1.0998	2.1679	3.1652	1.7941	1.7817		2.5806	3.9853
H7	2.2226	1.0998	2.1144	3.0952	2.5806	2.5806		2.3049
H8	3.3468	1.9395	1.0384	3.5507	3.9853	3.9853	2.3049

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: CCD/3-21G*

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	120.663	C1	C2	H7	115.070
C2	C1	H4	108.268	C2	C1	H5	110.604
C2	C1	H6	110.604	C2	N3	H8	112.373
N3	C2	H7	124.267	H4	C1	H5	109.581
H4	C1	H6	109.581	H5	C1	H6	108.192

	hartrees
Energy at 0K	-132.641175
Energy at 298.15K	-132.646602
HF Energy	-132.319804
Nuclear repulsion energy	69.911882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3081	29.16
2	A'	3110	2975	40.10
3	A'	3092	2957	5.84
4	A'	3030	2898	8.51
5	A'	1666	1594	6.90
6	A'	1563	1495	18.66
7	A'	1469	1405	9.87
8	A'	1463	1399	26.37
9	A'	1319	1262	85.82
10	A'	1089	1041	23.51
11	A'	890	851	1.73
12	A'	492	470	8.41
13	A"	3094	2959	13.36
14	A"	1561	1493	8.01
15	A"	1171	1120	52.66
16	A"	1125	1076	8.16
17	A"	707	676	8.10
18	A"	154	147	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.043	-0.627	0.000
C2	0.000	0.489	0.000
N3	1.285	0.379	0.000
H4	-0.554	-1.612	0.000
H5	-1.685	-0.550	0.890
H6	-1.685	-0.550	-0.890
H7	-0.408	1.504	0.000
H8	1.595	-0.616	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5275	2.5356	1.0997	1.0999	1.0999	2.2236	2.6378
C2	1.5275		1.2894	2.1729	2.1701	2.1701	1.0937	1.9404
N3	2.5356	1.2894		2.7099	3.2359	3.2359	2.0323	1.0421
H4	1.0997	2.1729	2.7099		1.7886	1.7886	3.1194	2.3684
H5	1.0999	2.1701	3.2359	1.7886		1.7798	2.5768	3.3988
H6	1.0999	2.1701	3.2359	1.7886	1.7798		2.5768	3.3988
H7	2.2236	1.0937	2.0323	3.1194	2.5768	2.5768		2.9163
H8	2.6378	1.9404	1.0421	2.3684	3.3988	3.3988	2.9163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.151	C1	C2	H7	115.053
C2	C1	H4	110.539	C2	C1	H5	110.306
C2	C1	H6	110.306	C2	N3	H8	112.226
N3	C2	H7	116.795	H4	C1	H5	108.808
H4	C1	H6	108.808	H5	C1	H6	108.011

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: CCD/3-21G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)