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	hartrees
Energy at 0K	-208.619224
Energy at 298.15K
HF Energy	-207.918863
Nuclear repulsion energy	119.340117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3909	3909	86.12
2	A'	3220	3220	12.35
3	A'	3203	3203	0.12
4	A'	3075	3075	13.28
5	A'	1777	1777	4.80
6	A'	1481	1481	18.19
7	A'	1415	1415	39.12
8	A'	1398	1398	21.30
9	A'	1357	1357	21.60
10	A'	1155	1155	7.81
11	A'	953	953	112.35
12	A'	928	928	0.30
13	A'	675	675	12.48
14	A'	320	320	1.63
15	A"	3140	3140	12.42
16	A"	1483	1483	7.82
17	A"	1065	1065	1.47
18	A"	869	869	12.23
19	A"	491	491	32.36
20	A"	389	389	88.72
21	A"	49i	49i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.455	0.477	0.000
C2	0.000	0.866	0.000
N3	1.026	0.094	0.000
O4	0.657	-1.265	0.000
H5	1.509	-1.709	0.000
H6	-1.582	-0.611	0.000
H7	-1.951	0.901	0.888
H8	-1.951	0.901	-0.888
H9	0.267	1.927	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5064	2.5103	2.7383	3.6836	1.0955	1.1016	1.1016	2.2511
C2	1.5064		1.2840	2.2304	2.9852	2.1645	2.1437	2.1437	1.0938
N3	2.5103	1.2840		1.4078	1.8667	2.7012	3.2094	3.2094	1.9843
O4	2.7383	2.2304	1.4078		0.9608	2.3330	3.5049	3.5049	3.2160
H5	3.6836	2.9852	1.8667	0.9608		3.2807	4.4245	4.4245	3.8428
H6	1.0955	2.1645	2.7012	2.3330	3.2807		1.7919	1.7919	3.1400
H7	1.1016	2.1437	3.2094	3.5049	4.4245	1.7919		1.7753	2.5997
H8	1.1016	2.1437	3.2094	3.5049	4.4245	1.7919	1.7753		2.5997
H9	2.2511	1.0938	1.9843	3.2160	3.8428	3.1400	2.5997	2.5997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.036	C1	C2	H9	119.083
C2	C1	H6	111.622	C2	C1	H7	109.592
C2	C1	H8	109.592	C2	N3	O4	111.826
N3	C2	H9	112.880	N3	O4	H5	102.369
H6	C1	H7	109.285	H6	C1	H8	109.285
H7	C1	H8	107.366

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP3=FULL/aug-cc-pVDZ

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: MP3=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)