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	hartrees
Energy at 0K	-208.655719
Energy at 298.15K
HF Energy	-207.916030
Nuclear repulsion energy	118.503240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3806	3692
2	A'	3175	3080
3	A'	3162	3067
4	A'	3034	2943
5	A'	1701	1650
6	A'	1464	1420
7	A'	1386	1345
8	A'	1366	1325
9	A'	1322	1283
10	A'	1135	1101
11	A'	916	889
12	A'	870	844
13	A'	654	635
14	A'	313	304
15	A"	3098	3006
16	A"	1469	1425
17	A"	1044	1012
18	A"	842	817
19	A"	476	462
20	A"	379	367
21	A"	64i	62i

Atom	x (Å)	y (Å)	z (Å)
C1	-1.458	0.483	0.000
C2	0.000	0.873	0.000
N3	1.037	0.097	0.000
O4	0.650	-1.280	0.000
H5	1.511	-1.720	0.000
H6	-1.583	-0.608	0.000
H7	-1.955	0.908	0.891
H8	-1.955	0.908	-0.891
H9	0.271	1.937	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5096	2.5249	2.7485	3.6978	1.0985	1.1048	1.1048	2.2594
C2	1.5096		1.2952	2.2492	3.0018	2.1682	2.1488	2.1488	1.0975
N3	2.5249	1.2952		1.4304	1.8784	2.7133	3.2254	3.2254	1.9924
O4	2.7485	2.2492	1.4304		0.9672	2.3321	3.5169	3.5169	3.2388
H5	3.6978	3.0018	1.8784	0.9672		3.2882	4.4405	4.4405	3.8614
H6	1.0985	2.1682	2.7133	2.3321	3.2882		1.7974	1.7974	3.1489
H7	1.1048	2.1488	3.2254	3.5169	4.4405	1.7974		1.7812	2.6095
H8	1.1048	2.1488	3.2254	3.5169	4.4405	1.7974	1.7812		2.6095
H9	2.2594	1.0975	1.9924	3.2388	3.8614	3.1489	2.6095	2.6095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.209	C1	C2	H9	119.298
C2	C1	H6	111.501	C2	C1	H7	109.579
C2	C1	H8	109.579	C2	N3	O4	111.128
N3	C2	H9	112.493	N3	O4	H5	101.402
H6	C1	H7	109.328	H6	C1	H8	109.328
H7	C1	H8	107.436

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)