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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	-133.538613
Energy at 298.15K	-133.544095
HF Energy	-133.085147
Nuclear repulsion energy	70.432862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3464	3293	1.32
2	A'	3219	3059	7.10
3	A'	3090	2936	12.44
4	A'	3071	2919	59.86
5	A'	1713	1628	38.65
6	A'	1472	1399	9.39
7	A'	1431	1360	20.24
8	A'	1382	1314	7.99
9	A'	1276	1213	32.36
10	A'	1066	1013	28.95
11	A'	944	897	3.65
12	A'	484	460	15.57
13	A"	3178	3020	11.80
14	A"	1481	1407	8.26
15	A"	1123	1068	7.39
16	A"	1080	1027	10.04
17	A"	684	650	48.76
18	A"	202	192	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-1.042	-0.625	0.000
C2	0.000	0.456	0.000
N3	1.253	0.165	0.000
H4	-0.551	-1.609	0.000
H5	-1.690	-0.537	0.888
H6	-1.690	-0.537	-0.888
H7	-0.384	1.496	0.000
H8	1.793	1.043	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5017	2.4273	1.0990	1.1027	1.1027	2.2205	3.2892
C2	1.5017		1.2867	2.1374	2.1517	2.1517	1.1080	1.8866
N3	2.4273	1.2867		2.5303	3.1533	3.1533	2.1099	1.0306
H4	1.0990	2.1374	2.5303		1.7984	1.7984	3.1089	3.5394
H5	1.1027	2.1517	3.1533	1.7984		1.7750	2.5735	3.9262
H6	1.1027	2.1517	3.1533	1.7984	1.7750		2.5735	3.9262
H7	2.2205	1.1080	2.1099	3.1089	2.5735	2.5735		2.2239
H8	3.2892	1.8866	1.0306	3.5394	3.9262	3.9262	2.2239

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP2=FULL/cc-pVDZ

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	120.839	C1	C2	H7	115.787
C2	C1	H4	109.567	C2	C1	H5	110.486
C2	C1	H6	110.486	C2	N3	H8	108.502
N3	C2	H7	123.374	H4	C1	H5	109.533
H4	C1	H6	109.533	H5	C1	H6	107.199

	hartrees
Energy at 0K	-133.537706
Energy at 298.15K	-133.543142
HF Energy	-133.084172
Nuclear repulsion energy	70.364151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3426	3256	5.07
2	A'	3195	3036	18.50
3	A'	3138	2982	28.45
4	A'	3082	2929	9.30
5	A'	1709	1624	37.68
6	A'	1478	1404	22.41
7	A'	1431	1360	22.14
8	A'	1392	1323	4.75
9	A'	1279	1215	46.32
10	A'	1074	1020	18.85
11	A'	925	879	3.60
12	A'	483	459	7.65
13	A"	3178	3020	8.57
14	A"	1473	1400	8.66
15	A"	1156	1099	43.82
16	A"	1068	1015	5.91
17	A"	683	649	7.19
18	A"	173	164	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	-1.029	-0.616	0.000
C2	0.000	0.484	0.000
N3	1.281	0.370	0.000
H4	-0.551	-1.609	0.000
H5	-1.679	-0.533	0.887
H6	-1.679	-0.533	-0.887
H7	-0.399	1.513	0.000
H8	1.514	-0.637	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5064	2.5114	1.1014	1.1027	1.1027	2.2205	2.5423
C2	1.5064		1.2859	2.1644	2.1540	2.1540	1.1037	1.8835
N3	2.5114	1.2859		2.6967	3.2189	3.2189	2.0322	1.0334
H4	1.1014	2.1644	2.6967		1.7930	1.7930	3.1257	2.2821
H5	1.1027	2.1540	3.2189	1.7930		1.7738	2.5712	3.3147
H6	1.1027	2.1540	3.2189	1.7930	1.7738		2.5712	3.3147
H7	2.2205	1.1037	2.0322	3.1257	2.5712	2.5712		2.8777
H8	2.5423	1.8835	1.0334	2.2821	3.3147	3.3147	2.8777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.977	C1	C2	H7	115.720
C2	C1	H4	111.237	C2	C1	H5	110.331
C2	C1	H6	110.331	C2	N3	H8	108.105
N3	C2	H7	116.304	H4	C1	H5	108.871
H4	C1	H6	108.871	H5	C1	H6	107.090

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)