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	hartrees
Energy at 0K	-208.228139
Energy at 298.15K
HF Energy	-207.785862
Nuclear repulsion energy	117.492648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3720	3720	41.18
2	A'	3196	3196	16.81
3	A'	3182	3182	2.05
4	A'	3059	3059	14.46
5	A'	1751	1751	2.95
6	A'	1551	1551	11.60
7	A'	1482	1482	14.42
8	A'	1409	1409	3.31
9	A'	1355	1355	71.36
10	A'	1180	1180	17.67
11	A'	949	949	17.51
12	A'	828	828	56.77
13	A'	666	666	18.94
14	A'	315	315	2.86
15	A"	3115	3115	18.77
16	A"	1559	1559	13.56
17	A"	1130	1130	0.76
18	A"	888	888	10.63
19	A"	472	472	33.47
20	A"	369	369	162.20
21	A"	70i	70i	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	-1.460	0.494	0.000
C2	0.000	0.885	0.000
N3	1.040	0.114	0.000
O4	0.651	-1.308	0.000
H5	1.509	-1.771	0.000
H6	-1.571	-0.594	0.000
H7	-1.961	0.908	0.888
H8	-1.961	0.908	-0.888
H9	0.254	1.946	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5112	2.5283	2.7758	3.7340	1.0941	1.1006	1.1006	2.2464
C2	1.5112		1.2948	2.2881	3.0545	2.1580	2.1527	2.1527	1.0911
N3	2.5283	1.2948		1.4740	1.9417	2.7051	3.2285	3.2285	1.9940
O4	2.7758	2.2881	1.4740		0.9745	2.3342	3.5389	3.5389	3.2787
H5	3.7340	3.0545	1.9417	0.9745		3.2972	4.4726	4.4726	3.9229
H6	1.0941	2.1580	2.7051	2.3342	3.2972		1.7883	1.7883	3.1282
H7	1.1006	2.1527	3.2285	3.5389	4.4726	1.7883		1.7765	2.6024
H8	1.1006	2.1527	3.2285	3.5389	4.4726	1.7883	1.7765		2.6024
H9	2.2464	1.0911	1.9940	3.2787	3.9229	3.1282	2.6024	2.6024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.424	C1	C2	H9	118.465
C2	C1	H6	110.837	C2	C1	H7	110.023
C2	C1	H8	110.023	C2	N3	O4	111.295
N3	C2	H9	113.111	N3	O4	H5	103.029
H6	C1	H7	109.138	H6	C1	H8	109.138
H7	C1	H8	107.616

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP3=FULL/6-31G

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/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)