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	hartrees
Energy at 0K	-208.571166
Energy at 298.15K	-208.577138
HF Energy	-207.903439
Nuclear repulsion energy	119.625440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3927	3692	92.38
2	A'	3240	3047	6.89
3	A'	3223	3031	7.78
4	A'	3100	2915	14.01
5	A'	1795	1688	3.96
6	A'	1488	1399	20.12
7	A'	1428	1343	33.94
8	A'	1409	1325	25.35
9	A'	1361	1280	22.60
10	A'	1163	1093	8.07
11	A'	982	923	107.64
12	A'	939	883	2.12
13	A'	681	640	12.20
14	A'	323	304	1.47
15	A"	3170	2980	12.96
16	A"	1496	1407	8.72
17	A"	1073	1009	0.98
18	A"	878	826	10.54
19	A"	497	467	27.18
20	A"	380	358	96.72
21	A"	31	29	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.454	0.476	0.000
C2	0.000	0.863	0.000
N3	1.023	0.089	0.000
O4	0.659	-1.259	0.000
H5	1.517	-1.693	0.000
H6	-1.576	-0.613	0.000
H7	-1.955	0.897	0.888
H8	-1.955	0.897	-0.888
H9	0.264	1.927	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5049	2.5075	2.7343	3.6787	1.0965	1.1027	1.1027	2.2488
C2	1.5049		1.2830	2.2221	2.9721	2.1596	2.1472	2.1472	1.0958
N3	2.5075	1.2830		1.3962	1.8486	2.6921	3.2106	3.2106	1.9884
O4	2.7343	2.2221	1.3962		0.9615	2.3260	3.5024	3.5024	3.2101
H5	3.6787	2.9721	1.8486	0.9615		3.2757	4.4211	4.4211	3.8300
H6	1.0965	2.1596	2.6921	2.3260	3.2757		1.7927	1.7927	3.1366
H7	1.1027	2.1472	3.2106	3.5024	4.4211	1.7927		1.7762	2.6022
H8	1.1027	2.1472	3.2106	3.5024	4.4211	1.7927	1.7762		2.6022
H9	2.2488	1.0958	1.9884	3.2101	3.8300	3.1366	2.6022	2.6022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.978	C1	C2	H9	118.844
C2	C1	H6	111.259	C2	C1	H7	109.893
C2	C1	H8	109.893	C2	N3	O4	112.002
N3	C2	H9	113.177	N3	O4	H5	101.684
H6	C1	H7	109.207	H6	C1	H8	109.207
H7	C1	H8	107.293

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)