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	hartrees
Energy at 0K	-208.661570
Energy at 298.15K
HF Energy	-207.959290
Nuclear repulsion energy	119.760603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3890	3712	74.04
2	A'	3211	3064	12.63
3	A'	3197	3052	1.76
4	A'	3076	2935	14.80
5	A'	1764	1683	6.58
6	A'	1513	1444	13.04
7	A'	1442	1376	10.08
8	A'	1407	1342	28.65
9	A'	1374	1312	48.48
10	A'	1169	1115	8.11
11	A'	954	911	100.06
12	A'	923	881	7.94
13	A'	682	651	11.98
14	A'	324	309	1.53
15	A"	3134	2991	15.59
16	A"	1507	1438	9.38
17	A"	1083	1033	2.06
18	A"	871	831	10.91
19	A"	475	454	31.13
20	A"	378	360	105.82
21	A"	71i	68i	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	0.480	0.000
C2	0.000	0.861	0.000
N3	1.020	0.095	0.000
O4	0.655	-1.267	0.000
H5	1.514	-1.697	0.000
H6	-1.580	-0.599	0.000
H7	-1.939	0.901	0.881
H8	-1.939	0.901	-0.881
H9	0.260	1.915	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4990	2.4992	2.7349	3.6773	1.0862	1.0925	1.0925	2.2322
C2	1.4990		1.2757	2.2268	2.9732	2.1516	2.1301	2.1301	1.0850
N3	2.4992	1.2757		1.4098	1.8593	2.6912	3.1906	3.1906	1.9718
O4	2.7349	2.2268	1.4098		0.9608	2.3332	3.4935	3.4935	3.2059
H5	3.6773	2.9732	1.8593	0.9608		3.2837	4.4103	4.4103	3.8235
H6	1.0862	2.1516	2.6912	2.3332	3.2837		1.7759	1.7759	3.1153
H7	1.0925	2.1301	3.1906	3.4935	4.4103	1.7759		1.7625	2.5769
H8	1.0925	2.1301	3.1906	3.4935	4.4103	1.7759	1.7625		2.5769
H9	2.2322	1.0850	1.9718	3.2059	3.8235	3.1153	2.5769	2.5769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.323	C1	C2	H9	118.634
C2	C1	H6	111.674	C2	C1	H7	109.568
C2	C1	H8	109.568	C2	N3	O4	111.930
N3	C2	H9	113.043	N3	O4	H5	101.634
H6	C1	H7	109.198	H6	C1	H8	109.198
H7	C1	H8	107.540

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CCSD/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: CCSD/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)