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	hartrees
Energy at 0K	-208.991457
Energy at 298.15K
HF Energy	-208.756872
Nuclear repulsion energy	119.817333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3840	3840	67.54
2	A'	3198	3198	10.06
3	A'	3180	3180	6.81
4	A'	3066	3066	15.31
5	A'	1735	1735	6.60
6	A'	1516	1516	21.47
7	A'	1437	1437	22.30
8	A'	1412	1412	35.83
9	A'	1361	1361	39.50
10	A'	1163	1163	9.50
11	A'	942	942	114.22
12	A'	920	920	21.77
13	A'	681	681	13.88
14	A'	317	317	1.59
15	A"	3117	3117	17.79
16	A"	1523	1523	11.91
17	A"	1083	1083	0.54
18	A"	868	868	15.21
19	A"	508	508	50.81
20	A"	398	398	100.72
21	A"	37i	37i	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	0.483	0.000
C2	0.000	0.864	0.000
N3	1.018	0.091	0.000
O4	0.656	-1.266	0.000
H5	1.508	-1.708	0.000
H6	-1.571	-0.596	0.000
H7	-1.946	0.899	0.879
H8	-1.946	0.899	-0.879
H9	0.271	1.916	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4964	2.4960	2.7357	3.6795	1.0860	1.0930	1.0930	2.2369
C2	1.4964		1.2776	2.2285	2.9814	2.1442	2.1360	2.1360	1.0865
N3	2.4960	1.2776		1.4048	1.8650	2.6783	3.1956	3.1956	1.9715
O4	2.7357	2.2285	1.4048		0.9604	2.3258	3.4977	3.4977	3.2052
H5	3.6795	2.9814	1.8650	0.9604		3.2744	4.4167	4.4167	3.8294
H6	1.0860	2.1442	2.6783	2.3258	3.2744		1.7742	1.7742	3.1144
H7	1.0930	2.1360	3.1956	3.4977	4.4167	1.7742		1.7577	2.5927
H8	1.0930	2.1360	3.1956	3.4977	4.4167	1.7742	1.7577		2.5927
H9	2.2369	1.0865	1.9715	3.2052	3.8294	3.1144	2.5927	2.5927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.082	C1	C2	H9	119.153
C2	C1	H6	111.268	C2	C1	H7	110.184
C2	C1	H8	110.184	C2	N3	O4	112.272
N3	C2	H9	112.766	N3	O4	H5	102.465
H6	C1	H7	109.027	H6	C1	H8	109.027
H7	C1	H8	107.046

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)