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	hartrees
Energy at 0K	-207.694580
Energy at 298.15K
HF Energy	-207.549473
Nuclear repulsion energy	117.763241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3506	21.56
2	A'	3213	3213	3.15
3	A'	3183	3183	11.45
4	A'	3080	3080	9.86
5	A'	1662	1662	2.08
6	A'	1557	1557	13.94
7	A'	1466	1466	20.53
8	A'	1390	1390	0.52
9	A'	1330	1330	65.60
10	A'	1163	1163	20.17
11	A'	924	924	44.74
12	A'	873	873	42.78
13	A'	660	660	13.69
14	A'	317	317	2.36
15	A"	3128	3128	11.94
16	A"	1584	1584	13.86
17	A"	1125	1125	0.10
18	A"	885	885	14.58
19	A"	478	478	19.19
20	A"	335	335	130.05
21	A"	8i	8i	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	0.472	0.000
C2	0.000	0.891	0.000
N3	1.043	0.131	0.000
O4	0.630	-1.304	0.000
H5	1.523	-1.738	0.000
H6	-1.510	-0.613	0.000
H7	-1.953	0.870	0.884
H8	-1.953	0.870	-0.884
H9	0.230	1.951	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5049	2.5119	2.7318	3.7015	1.0876	1.0948	1.0948	2.2352
C2	1.5049		1.2905	2.2834	3.0383	2.1311	2.1444	2.1444	1.0855
N3	2.5119	1.2905		1.4932	1.9294	2.6589	3.2105	3.2105	1.9940
O4	2.7318	2.2834	1.4932		0.9936	2.2481	3.4904	3.4904	3.2801
H5	3.7015	3.0383	1.9294	0.9936		3.2350	4.4356	4.4356	3.9096
H6	1.0876	2.1311	2.6589	2.2481	3.2350		1.7834	1.7834	3.0993
H7	1.0948	2.1444	3.2105	3.4904	4.4356	1.7834		1.7689	2.5921
H8	1.0948	2.1444	3.2105	3.4904	4.4356	1.7834	1.7689		2.5921
H9	2.2352	1.0855	1.9940	3.2801	3.9096	3.0993	2.5921	2.5921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.775	C1	C2	H9	118.385
C2	C1	H6	109.520	C2	C1	H7	110.146
C2	C1	H8	110.146	C2	N3	O4	110.014
N3	C2	H9	113.840	N3	O4	H5	99.813
H6	C1	H7	109.611	H6	C1	H8	109.611
H7	C1	H8	107.783

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)