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	hartrees
Energy at 0K	-208.651138
Energy at 298.15K
HF Energy	-207.960135
Nuclear repulsion energy	120.136636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3951	3695	82.08
2	A'	3236	3026	12.85
3	A'	3222	3014	1.50
4	A'	3100	2899	13.37
5	A'	1791	1675	5.06
6	A'	1518	1419	14.71
7	A'	1447	1353	13.03
8	A'	1420	1328	36.64
9	A'	1388	1298	42.54
10	A'	1175	1099	8.27
11	A'	980	916	109.50
12	A'	935	875	0.03
13	A'	690	646	11.70
14	A'	328	306	1.64
15	A"	3160	2956	14.19
16	A"	1509	1411	10.01
17	A"	1086	1015	2.19
18	A"	876	820	11.23
19	A"	479	448	28.20
20	A"	380	355	111.76
21	A"	69i	64i	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	0.476	0.000
C2	0.000	0.859	0.000
N3	1.016	0.094	0.000
O4	0.657	-1.260	0.000
H5	1.511	-1.692	0.000
H6	-1.577	-0.601	0.000
H7	-1.937	0.896	0.880
H8	-1.937	0.896	-0.880
H9	0.258	1.911	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4973	2.4925	2.7278	3.6678	1.0847	1.0908	1.0908	2.2293
C2	1.4973		1.2716	2.2187	2.9654	2.1491	2.1277	2.1277	1.0832
N3	2.4925	1.2716		1.4008	1.8539	2.6840	3.1835	3.1835	1.9686
O4	2.7278	2.2187	1.4008		0.9573	2.3287	3.4856	3.4856	3.1961
H5	3.6678	2.9654	1.8539	0.9573		3.2748	4.4001	4.4001	3.8151
H6	1.0847	2.1491	2.6840	2.3287	3.2748		1.7732	1.7732	3.1111
H7	1.0908	2.1277	3.1835	3.4856	4.4001	1.7732		1.7592	2.5738
H8	1.0908	2.1277	3.1835	3.4856	4.4001	1.7732	1.7592		2.5738
H9	2.2293	1.0832	1.9686	3.1961	3.8151	3.1111	2.5738	2.5738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.171	C1	C2	H9	118.637
C2	C1	H6	111.685	C2	C1	H7	109.589
C2	C1	H8	109.589	C2	N3	O4	112.149
N3	C2	H9	113.192	N3	O4	H5	102.015
H6	C1	H7	109.195	H6	C1	H8	109.195
H7	C1	H8	107.491

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP3/TZVP

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/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)