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	hartrees
Energy at 0K	-208.664905
Energy at 298.15K
HF Energy	-207.929296
Nuclear repulsion energy	120.213202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3937	3937	64.91
2	A'	3221	3221	9.38
3	A'	3207	3207	5.17
4	A'	3086	3086	12.26
5	A'	1803	1803	4.67
6	A'	1525	1525	29.17
7	A'	1462	1462	46.14
8	A'	1445	1445	26.71
9	A'	1387	1387	26.07
10	A'	1180	1180	9.06
11	A'	1007	1007	110.53
12	A'	943	943	2.44
13	A'	694	694	13.01
14	A'	326	326	1.93
15	A"	3145	3145	14.44
16	A"	1527	1527	12.94
17	A"	1095	1095	0.83
18	A"	879	879	14.45
19	A"	501	501	40.28
20	A"	398	398	119.44
21	A"	66i	66i	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.449	0.474	0.000
C2	0.000	0.860	0.000
N3	1.016	0.090	0.000
O4	0.660	-1.253	0.000
H5	1.503	-1.700	0.000
H6	-1.570	-0.607	0.000
H7	-1.947	0.890	0.881
H8	-1.947	0.890	-0.881
H9	0.265	1.915	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4999	2.4949	2.7260	3.6667	1.0873	1.0940	1.0940	2.2396
C2	1.4999		1.2751	2.2141	2.9692	2.1485	2.1373	2.1373	1.0873
N3	2.4949	1.2751		1.3892	1.8551	2.6776	3.1929	3.1929	1.9735
O4	2.7260	2.2141	1.3892		0.9546	2.3212	3.4877	3.4877	3.1925
H5	3.6667	2.9692	1.8551	0.9546		3.2617	4.4033	4.4033	3.8212
H6	1.0873	2.1485	2.6776	2.3212	3.2617		1.7771	1.7771	3.1184
H7	1.0940	2.1373	3.1929	3.4877	4.4033	1.7771		1.7619	2.5924
H8	1.0940	2.1373	3.1929	3.4877	4.4033	1.7771	1.7619		2.5924
H9	2.2396	1.0873	1.9735	3.1925	3.8212	3.1184	2.5924	2.5924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.883	C1	C2	H9	119.045
C2	C1	H6	111.285	C2	C1	H7	109.978
C2	C1	H8	109.978	C2	N3	O4	112.338
N3	C2	H9	113.072	N3	O4	H5	103.077
H6	C1	H7	109.119	H6	C1	H8	109.119
H7	C1	H8	107.269

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP3=FULL/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)