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	hartrees
Energy at 0K	-208.580580
Energy at 298.15K	-208.586490
HF Energy	-207.902587
Nuclear repulsion energy	119.305906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3872	3872	84.95
2	A'	3218	3218	6.88
3	A'	3200	3200	7.90
4	A'	3077	3077	15.80
5	A'	1771	1771	5.64
6	A'	1484	1484	16.54
7	A'	1420	1420	23.38
8	A'	1399	1399	30.84
9	A'	1351	1351	24.97
10	A'	1157	1157	7.86
11	A'	955	955	106.81
12	A'	930	930	2.19
13	A'	674	674	12.41
14	A'	321	321	1.34
15	A"	3145	3145	14.46
16	A"	1494	1494	8.13
17	A"	1070	1070	0.92
18	A"	872	872	10.16
19	A"	492	492	29.44
20	A"	376	376	91.92
21	A"	13	13	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.456	0.480	0.000
C2	0.000	0.865	0.000
N3	1.027	0.090	0.000
O4	0.657	-1.265	0.000
H5	1.519	-1.697	0.000
H6	-1.579	-0.611	0.000
H7	-1.956	0.902	0.890
H8	-1.956	0.902	-0.890
H9	0.265	1.930	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5060	2.5133	2.7396	3.6860	1.0978	1.1043	1.1043	2.2507
C2	1.5060		1.2867	2.2286	2.9781	2.1615	2.1489	2.1489	1.0975
N3	2.5133	1.2867		1.4043	1.8530	2.6985	3.2167	3.2167	1.9915
O4	2.7396	2.2286	1.4043		0.9646	2.3290	3.5084	3.5084	3.2185
H5	3.6860	2.9781	1.8530	0.9646		3.2825	4.4291	4.4291	3.8372
H6	1.0978	2.1615	2.6985	2.3290	3.2825		1.7951	1.7951	3.1398
H7	1.1043	2.1489	3.2167	3.5084	4.4291	1.7951		1.7793	2.6041
H8	1.1043	2.1489	3.2167	3.5084	4.4291	1.7951	1.7793		2.6041
H9	2.2507	1.0975	1.9915	3.2185	3.8372	3.1398	2.6041	2.6041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.132	C1	C2	H9	118.810
C2	C1	H6	111.255	C2	C1	H7	109.862
C2	C1	H8	109.862	C2	N3	O4	111.749
N3	C2	H9	113.058	N3	O4	H5	101.306
H6	C1	H7	109.216	H6	C1	H8	109.216
H7	C1	H8	107.341

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CCSD=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: CCSD=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)