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	hartrees
Energy at 0K	-208.216977
Energy at 298.15K
HF Energy	-207.782652
Nuclear repulsion energy	116.753043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3633	3451	43.81
2	A'	3206	3046	10.43
3	A'	3191	3032	5.65
4	A'	3068	2915	13.72
5	A'	1664	1581	0.14
6	A'	1554	1477	10.39
7	A'	1481	1407	14.03
8	A'	1393	1323	0.87
9	A'	1309	1244	66.12
10	A'	1176	1117	20.41
11	A'	943	896	18.89
12	A'	766	728	47.18
13	A'	645	613	25.97
14	A'	308	293	3.06
15	A"	3135	2979	16.31
16	A"	1565	1487	13.55
17	A"	1130	1073	0.68
18	A"	882	838	12.62
19	A"	466	443	33.49
20	A"	358	340	154.82
21	A"	82i	78i	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	-1.457	0.504	0.000
C2	0.000	0.893	0.000
N3	1.051	0.117	0.000
O4	0.637	-1.328	0.000
H5	1.509	-1.778	0.000
H6	-1.566	-0.584	0.000
H7	-1.959	0.916	0.887
H8	-1.959	0.916	-0.887
H9	0.263	1.952	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5084	2.5385	2.7827	3.7430	1.0934	1.0995	1.0995	2.2487
C2	1.5084		1.3069	2.3106	3.0682	2.1526	2.1507	2.1507	1.0909
N3	2.5385	1.3069		1.5030	1.9497	2.7095	3.2386	3.2386	1.9970
O4	2.7827	2.3106	1.5030		0.9815	2.3254	3.5445	3.5445	3.3009
H5	3.7430	3.0682	1.9497	0.9815		3.2990	4.4807	4.4807	3.9326
H6	1.0934	2.1526	2.7095	2.3254	3.2990		1.7867	1.7867	3.1267
H7	1.0995	2.1507	3.2386	3.5445	4.4807	1.7867		1.7747	2.6074
H8	1.0995	2.1507	3.2386	3.5445	4.4807	1.7867	1.7747		2.6074
H9	2.2487	1.0909	1.9970	3.3009	3.9326	3.1267	2.6074	2.6074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.618	C1	C2	H9	118.914
C2	C1	H6	110.641	C2	C1	H7	110.128
C2	C1	H8	110.128	C2	N3	O4	110.441
N3	C2	H9	112.468	N3	O4	H5	101.318
H6	C1	H7	109.131	H6	C1	H8	109.131
H7	C1	H8	107.619

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2=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: MP2=FULL/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)