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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	-23.976952
Energy at 298.15K	-23.982408
HF Energy	-23.551333
Nuclear repulsion energy	40.195564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3453	3290	4.05
2	A'	3197	3046	12.05
3	A'	3074	2929	47.59
4	A'	3064	2919	29.06
5	A'	1672	1593	41.00
6	A'	1515	1444	13.47
7	A'	1452	1384	17.83
8	A'	1414	1347	18.28
9	A'	1306	1244	27.59
10	A'	1084	1032	28.42
11	A'	938	894	4.24
12	A'	485	462	17.52
13	A"	3152	3003	18.82
14	A"	1513	1442	11.06
15	A"	1126	1073	1.16
16	A"	1096	1044	20.41
17	A"	686	653	62.54
18	A"	184	175	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	-1.051	-0.622	0.000
C2	0.000	0.461	0.000
N3	1.259	0.158	0.000
H4	-0.564	-1.600	0.000
H5	-1.693	-0.530	0.884
H6	-1.693	-0.530	-0.884
H7	-0.365	1.499	0.000
H8	1.810	1.026	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5089	2.4378	1.0921	1.0962	1.0962	2.2290	3.3021
C2	1.5089		1.2945	2.1360	2.1514	2.1514	1.1004	1.8965
N3	2.4378	1.2945		2.5320	3.1570	3.1570	2.1056	1.0287
H4	1.0921	2.1360	2.5320		1.7887	1.7887	3.1047	3.5401
H5	1.0962	2.1514	3.1570	1.7887		1.7673	2.5808	3.9339
H6	1.0962	2.1514	3.1570	1.7887	1.7673		2.5808	3.9339
H7	2.2290	1.1004	2.1056	3.1047	2.5808	2.5808		2.2259
H8	3.3021	1.8965	1.0287	3.5401	3.9339	3.9339	2.2259

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP2/CEP-121G*

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	120.627	C1	C2	H7	116.482
C2	C1	H4	109.372	C2	C1	H5	110.346
C2	C1	H6	110.346	C2	N3	H8	108.907
N3	C2	H7	122.891	H4	C1	H5	109.657
H4	C1	H6	109.657	H5	C1	H6	107.437

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP2/CEP-121G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)