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	hartrees
Energy at 0K	-208.669304
Energy at 298.15K
HF Energy	-207.908319
Nuclear repulsion energy	120.145603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3924	3717	84.17
2	A'	3237	3066	4.96
3	A'	3220	3050	5.20
4	A'	3103	2939	8.89
5	A'	1793	1699	3.59
6	A'	1517	1437	14.36
7	A'	1443	1366	25.82
8	A'	1424	1349	36.77
9	A'	1379	1306	27.09
10	A'	1170	1108	9.68
11	A'	995	942	102.88
12	A'	935	886	1.04
13	A'	683	647	12.79
14	A'	322	305	1.47
15	A"	3168	3000	8.98
16	A"	1522	1442	7.84
17	A"	1089	1032	0.44
18	A"	888	841	9.98
19	A"	501	474	27.40
20	A"	381	361	92.27
21	A"	33i	31i	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.449	0.475	0.000
C2	0.000	0.860	0.000
N3	1.016	0.091	0.000
O4	0.659	-1.256	0.000
H5	1.513	-1.689	0.000
H6	-1.573	-0.605	0.000
H7	-1.945	0.892	0.880
H8	-1.945	0.892	-0.880
H9	0.259	1.914	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4998	2.4955	2.7281	3.6688	1.0867	1.0928	1.0928	2.2340
C2	1.4998		1.2743	2.2162	2.9643	2.1494	2.1351	2.1351	1.0855
N3	2.4955	1.2743		1.3937	1.8483	2.6812	3.1916	3.1916	1.9739
O4	2.7281	2.2162	1.3937		0.9575	2.3252	3.4889	3.4889	3.1952
H5	3.6688	2.9643	1.8483	0.9575		3.2710	4.4044	4.4044	3.8152
H6	1.0867	2.1494	2.6812	2.3252	3.2710		1.7762	1.7762	3.1148
H7	1.0928	2.1351	3.1916	3.4889	4.4044	1.7762		1.7597	2.5839
H8	1.0928	2.1351	3.1916	3.4889	4.4044	1.7762	1.7597		2.5839
H9	2.2340	1.0855	1.9739	3.1952	3.8152	3.1148	2.5839	2.5839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.016	C1	C2	H9	118.693
C2	C1	H6	111.402	C2	C1	H7	109.887
C2	C1	H8	109.887	C2	N3	O4	112.259
N3	C2	H9	113.291	N3	O4	H5	102.051
H6	C1	H7	109.161	H6	C1	H8	109.161
H7	C1	H8	107.243

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CCD/6-31G(2df,p)

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: CCD/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)