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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	-133.596852
Energy at 298.15K	-133.602344
HF Energy	-133.099821
Nuclear repulsion energy	70.819175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3316	1.55
2	A'	3202	3033	8.98
3	A'	3082	2919	13.19
4	A'	3068	2906	58.54
5	A'	1715	1624	38.51
6	A'	1515	1435	13.77
7	A'	1463	1386	24.63
8	A'	1424	1348	19.16
9	A'	1312	1242	33.79
10	A'	1091	1033	28.12
11	A'	951	901	5.26
12	A'	496	470	17.74
13	A"	3158	2991	14.04
14	A"	1517	1437	12.14
15	A"	1142	1082	6.20
16	A"	1106	1047	14.48
17	A"	697	660	63.17
18	A"	191	181	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.039	-0.623	0.000
C2	0.000	0.454	0.000
N3	1.247	0.167	0.000
H4	-0.551	-1.597	0.000
H5	-1.682	-0.538	0.880
H6	-1.682	-0.538	-0.880
H7	-0.375	1.487	0.000
H8	1.799	1.026	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4963	2.4183	1.0896	1.0937	1.0937	2.2120	3.2815
C2	1.4963		1.2792	2.1237	2.1423	2.1423	1.0989	1.8871
N3	2.4183	1.2792		2.5187	3.1387	3.1387	2.0907	1.0204
H4	1.0896	2.1237	2.5187		1.7825	1.7825	3.0891	3.5210
H5	1.0937	2.1423	3.1387	1.7825		1.7608	2.5662	3.9161
H6	1.0937	2.1423	3.1387	1.7825	1.7608		2.5662	3.9161
H7	2.2120	1.0989	2.0907	3.0891	2.5662	2.5662		2.2217
H8	3.2815	1.8871	1.0204	3.5210	3.9161	3.9161	2.2217

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP2=FULL/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	121.021	C1	C2	H7	116.085
C2	C1	H4	109.413	C2	C1	H5	110.643
C2	C1	H6	110.643	C2	N3	H8	109.784
N3	C2	H7	122.894	H4	C1	H5	109.450
H4	C1	H6	109.450	H5	C1	H6	107.205

	hartrees
Energy at 0K	-133.594939
Energy at 298.15K	-133.600372
HF Energy	-133.098181
Nuclear repulsion energy	70.692392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3458	3275	6.33
2	A'	3177	3009	25.60
3	A'	3138	2972	24.91
4	A'	3075	2912	8.31
5	A'	1704	1614	38.34
6	A'	1520	1440	29.49
7	A'	1456	1379	23.43
8	A'	1433	1358	9.37
9	A'	1310	1241	56.35
10	A'	1090	1032	22.03
11	A'	929	880	2.98
12	A'	497	471	8.46
13	A"	3159	2992	10.32
14	A"	1512	1432	12.55
15	A"	1169	1107	52.72
16	A"	1094	1036	9.83
17	A"	687	651	8.49
18	A"	157	149	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-1.027	-0.616	0.000
C2	0.000	0.482	0.000
N3	1.274	0.370	0.000
H4	-0.555	-1.601	0.000
H5	-1.672	-0.535	0.880
H6	-1.672	-0.535	-0.880
H7	-0.391	1.503	0.000
H8	1.532	-0.620	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5031	2.5038	1.0925	1.0937	1.0937	2.2123	2.5591
C2	1.5031		1.2791	2.1556	2.1450	2.1450	1.0939	1.8870
N3	2.5038	1.2791		2.6897	3.2049	3.2049	2.0143	1.0235
H4	1.0925	2.1556	2.6897		1.7770	1.7770	3.1087	2.3064
H5	1.0937	2.1450	3.2049	1.7770		1.7596	2.5624	3.3234
H6	1.0937	2.1450	3.2049	1.7770	1.7596		2.5624	3.3234
H7	2.2123	1.0939	2.0143	3.1087	2.5624	2.5624		2.8648
H8	2.5591	1.8870	1.0235	2.3064	3.3234	3.3234	2.8648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.111	C1	C2	H7	115.940
C2	C1	H4	111.316	C2	C1	H5	110.393
C2	C1	H6	110.393	C2	N3	H8	109.576
N3	C2	H7	115.949	H4	C1	H5	108.755
H4	C1	H6	108.755	H5	C1	H6	107.110

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)