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	hartrees
Energy at 0K	-209.031309
Energy at 298.15K
HF Energy	-208.788041
Nuclear repulsion energy	119.720339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3842	3666	91.10
2	A'	3195	3049	8.29
3	A'	3180	3034	3.43
4	A'	3065	2924	12.36
5	A'	1723	1644	7.44
6	A'	1499	1430	15.42
7	A'	1424	1359	13.16
8	A'	1383	1320	12.86
9	A'	1349	1288	65.28
10	A'	1156	1103	9.49
11	A'	930	887	60.69
12	A'	900	858	76.30
13	A'	678	647	12.97
14	A'	316	301	1.54
15	A"	3118	2976	12.38
16	A"	1502	1434	11.51
17	A"	1076	1027	1.22
18	A"	870	831	14.07
19	A"	495	472	39.89
20	A"	389	371	98.13
21	A"	43i	41i	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	0.488	0.000
C2	0.000	0.862	0.000
N3	1.017	0.093	0.000
O4	0.654	-1.274	0.000
H5	1.515	-1.704	0.000
H6	-1.578	-0.589	0.000
H7	-1.938	0.909	0.878
H8	-1.938	0.909	-0.878
H9	0.270	1.913	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4936	2.4938	2.7407	3.6837	1.0849	1.0913	1.0913	2.2303
C2	1.4936		1.2749	2.2341	2.9802	2.1443	2.1279	2.1279	1.0844
N3	2.4938	1.2749		1.4142	1.8648	2.6830	3.1882	3.1882	1.9669
O4	2.7407	2.2341	1.4142		0.9627	2.3347	3.5004	3.5004	3.2096
H5	3.6837	2.9802	1.8648	0.9627		3.2881	4.4182	4.4182	3.8249
H6	1.0849	2.1443	2.6830	2.3347	3.2881		1.7735	1.7735	3.1104
H7	1.0913	2.1279	3.1882	3.5004	4.4182	1.7735		1.7566	2.5790
H8	1.0913	2.1279	3.1882	3.5004	4.4182	1.7735	1.7566		2.5790
H9	2.2303	1.0844	1.9669	3.2096	3.8249	3.1104	2.5790	2.5790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.348	C1	C2	H9	118.942
C2	C1	H6	111.546	C2	C1	H7	109.837
C2	C1	H8	109.837	C2	N3	O4	112.256
N3	C2	H9	112.710	N3	O4	H5	101.665
H6	C1	H7	109.166	H6	C1	H8	109.166
H7	C1	H8	107.185

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)