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	hartrees
Energy at 0K	-208.603173
Energy at 298.15K
HF Energy	-207.901020
Nuclear repulsion energy	118.887048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3834	3677
2	A'	3200	3069
3	A'	3177	3047
4	A'	3058	2933
5	A'	1718	1647
6	A'	1475	1414
7	A'	1402	1345
8	A'	1380	1323
9	A'	1328	1274
10	A'	1145	1098
11	A'	929	891
12	A'	906	869
13	A'	663	636
14	A'	318	305
15	A"	3128	3000
16	A"	1486	1425
17	A"	1053	1010
18	A"	852	817
19	A"	484	464
20	A"	374	359
21	A"	20i	20i

Atom	x (Å)	y (Å)	z (Å)
C1	-1.457	0.482	0.000
C2	0.000	0.870	0.000
N3	1.034	0.090	0.000
O4	0.652	-1.272	0.000
H5	1.518	-1.701	0.000
H6	-1.575	-0.611	0.000
H7	-1.958	0.903	0.891
H8	-1.958	0.903	-0.891
H9	0.267	1.936	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5077	2.5211	2.7424	3.6898	1.0993	1.1058	1.1058	2.2556
C2	1.5077		1.2945	2.2383	2.9853	2.1620	2.1516	2.1516	1.0995
N3	2.5211	1.2945		1.4144	1.8555	2.7014	3.2256	3.2256	1.9989
O4	2.7424	2.2383	1.4144		0.9670	2.3227	3.5119	3.5119	3.2310
H5	3.6898	2.9853	1.8555	0.9670		3.2796	4.4337	4.4337	3.8463
H6	1.0993	2.1620	2.7014	2.3227	3.2796		1.7982	1.7982	3.1437
H7	1.1058	2.1516	3.2256	3.5119	4.4337	1.7982		1.7825	2.6102
H8	1.1058	2.1516	3.2256	3.5119	4.4337	1.7982	1.7825		2.6102
H9	2.2556	1.0995	1.9989	3.2310	3.8463	3.1437	2.6102	2.6102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.071	C1	C2	H9	118.960
C2	C1	H6	111.083	C2	C1	H7	109.872
C2	C1	H8	109.872	C2	N3	O4	111.355
N3	C2	H9	112.970	N3	O4	H5	100.682
H6	C1	H7	109.263	H6	C1	H8	109.263
H7	C1	H8	107.409

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: QCISD(T)=FULL/cc-pVDZ

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: QCISD(T)=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)