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	hartrees
Energy at 0K	-209.013269
Energy at 298.15K
HF Energy	-208.769216
Nuclear repulsion energy	119.820241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3879	3879	98.30
2	A'	3191	3191	8.52
3	A'	3174	3174	5.17
4	A'	3060	3060	13.79
5	A'	1726	1726	6.83
6	A'	1495	1495	17.72
7	A'	1419	1419	17.07
8	A'	1386	1386	29.61
9	A'	1349	1349	44.52
10	A'	1155	1155	9.54
11	A'	940	940	121.46
12	A'	919	919	14.20
13	A'	679	679	13.04
14	A'	317	317	1.43
15	A"	3113	3113	15.10
16	A"	1504	1504	10.30
17	A"	1074	1074	0.78
18	A"	869	869	13.38
19	A"	503	503	39.13
20	A"	389	389	91.03
21	A"	18i	18i	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.448	0.483	0.000
C2	0.000	0.864	0.000
N3	1.017	0.090	0.000
O4	0.655	-1.267	0.000
H5	1.513	-1.696	0.000
H6	-1.569	-0.597	0.000
H7	-1.944	0.901	0.880
H8	-1.944	0.901	-0.880
H9	0.270	1.916	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4969	2.4961	2.7355	3.6763	1.0865	1.0933	1.0933	2.2367
C2	1.4969		1.2780	2.2293	2.9738	2.1436	2.1341	2.1341	1.0862
N3	2.4961	1.2780		1.4053	1.8541	2.6761	3.1937	3.1937	1.9727
O4	2.7355	2.2293	1.4053		0.9597	2.3226	3.4967	3.4967	3.2064
H5	3.6763	2.9738	1.8541	0.9597		3.2724	4.4124	4.4124	3.8202
H6	1.0865	2.1436	2.6761	2.3226	3.2724		1.7769	1.7769	3.1137
H7	1.0933	2.1341	3.1937	3.4967	4.4124	1.7769		1.7601	2.5895
H8	1.0933	2.1341	3.1937	3.4967	4.4124	1.7769	1.7601		2.5895
H9	2.2367	1.0862	1.9727	3.2064	3.8202	3.1137	2.5895	2.5895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.022	C1	C2	H9	119.121
C2	C1	H6	111.150	C2	C1	H7	109.980
C2	C1	H8	109.980	C2	N3	O4	112.282
N3	C2	H9	112.857	N3	O4	H5	101.594
H6	C1	H7	109.211	H6	C1	H8	109.211
H7	C1	H8	107.218

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)