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	hartrees
Energy at 0K	-208.932761
Energy at 298.15K
HF Energy	-208.718145
Nuclear repulsion energy	119.609934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3857	3857	72.57
2	A'	3225	3225	7.28
3	A'	3206	3206	8.47
4	A'	3089	3089	12.72
5	A'	1742	1742	5.35
6	A'	1516	1516	11.29
7	A'	1438	1438	12.78
8	A'	1391	1391	21.42
9	A'	1354	1354	59.31
10	A'	1165	1165	10.54
11	A'	944	944	100.62
12	A'	923	923	31.14
13	A'	679	679	13.23
14	A'	316	316	1.44
15	A"	3149	3149	14.11
16	A"	1526	1526	8.99
17	A"	1083	1083	0.32
18	A"	872	872	11.29
19	A"	499	499	35.64
20	A"	380	380	94.75
21	A"	46i	46i	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	0.485	0.000
C2	0.000	0.865	0.000
N3	1.022	0.091	0.000
O4	0.651	-1.271	0.000
H5	1.513	-1.704	0.000
H6	-1.570	-0.594	0.000
H7	-1.944	0.903	0.879
H8	-1.944	0.903	-0.879
H9	0.266	1.917	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4962	2.5005	2.7364	3.6819	1.0860	1.0925	1.0925	2.2333
C2	1.4962		1.2817	2.2327	2.9814	2.1429	2.1339	2.1339	1.0859
N3	2.5005	1.2817		1.4117	1.8615	2.6809	3.1981	3.1981	1.9762
O4	2.7364	2.2327	1.4117		0.9645	2.3221	3.4974	3.4974	3.2114
H5	3.6819	2.9814	1.8615	0.9645		3.2767	4.4180	4.4180	3.8302
H6	1.0860	2.1429	2.6809	2.3221	3.2767		1.7753	1.7753	3.1110
H7	1.0925	2.1339	3.1981	3.4974	4.4180	1.7753		1.7580	2.5863
H8	1.0925	2.1339	3.1981	3.4974	4.4180	1.7753	1.7580		2.5863
H9	2.2333	1.0859	1.9762	3.2114	3.8302	3.1110	2.5863	2.5863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.190	C1	C2	H9	118.894
C2	C1	H6	111.178	C2	C1	H7	110.061
C2	C1	H8	110.061	C2	N3	O4	111.895
N3	C2	H9	112.915	N3	O4	H5	101.488
H6	C1	H7	109.152	H6	C1	H8	109.152
H7	C1	H8	107.142

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B2PLYP=FULL/6-31G**

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: B2PLYP=FULL/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)