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	hartrees
Energy at 0K	-133.790084
Energy at 298.15K	-133.795562
HF Energy	-133.650967
Nuclear repulsion energy	70.766214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3275	5.67
2	A'	3192	3030	10.94
3	A'	3079	2922	13.85
4	A'	3057	2902	63.44
5	A'	1739	1650	54.19
6	A'	1523	1445	10.39
7	A'	1470	1395	20.98
8	A'	1431	1358	12.13
9	A'	1304	1238	35.11
10	A'	1083	1028	26.04
11	A'	945	897	6.72
12	A'	493	468	16.84
13	A"	3137	2978	17.04
14	A"	1529	1451	8.36
15	A"	1141	1083	6.58
16	A"	1103	1047	14.30
17	A"	692	657	55.66
18	A"	194	185	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	-1.037	-0.629	0.000
C2	0.000	0.453	0.000
N3	1.247	0.176	0.000
H4	-0.551	-1.606	0.000
H5	-1.682	-0.543	0.881
H6	-1.682	-0.543	-0.881
H7	-0.389	1.481	0.000
H8	1.799	1.039	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4986	2.4215	1.0907	1.0954	1.0954	2.2071	3.2899
C2	1.4986		1.2771	2.1314	2.1442	2.1442	1.0990	1.8919
N3	2.4215	1.2771		2.5317	3.1420	3.1420	2.0924	1.0243
H4	1.0907	2.1314	2.5317		1.7845	1.7845	3.0909	3.5383
H5	1.0954	2.1442	3.1420	1.7845		1.7616	2.5580	3.9238
H6	1.0954	2.1442	3.1420	1.7845	1.7616		2.5580	3.9238
H7	2.2071	1.0990	2.0924	3.0909	2.5580	2.5580		2.2320
H8	3.2899	1.8919	1.0243	3.5383	3.9238	3.9238	2.2320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.268	C1	C2	H7	115.484
C2	C1	H4	109.796	C2	C1	H5	110.539
C2	C1	H6	110.539	C2	N3	H8	110.094
N3	C2	H7	123.248	H4	C1	H5	109.432
H4	C1	H6	109.432	H5	C1	H6	107.054

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B2PLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.506
2	C	0.091
3	N	-0.551
4	H	0.191
5	H	0.168
6	H	0.168
7	H	0.137
8	H	0.303

	x	y	z
x	5.511	0.299	0.000
y	0.299	4.006	0.000
z	0.000	0.000	2.683

<r²>	50.346
(<r²>)^1/2	7.095

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₃CHNH (ethanimine)