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	hartrees
Energy at 0K	-205.460345
Energy at 298.15K	-205.466071
HF Energy	-205.231394
Nuclear repulsion energy	116.357534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3853	3425	15.50
2	A'	3565	3169	0.01
3	A'	3493	3105	4.83
4	A'	3371	2996	0.94
5	A'	1729	1537	0.11
6	A'	1695	1507	3.99
7	A'	1591	1414	3.12
8	A'	1531	1361	16.17
9	A'	1434	1275	27.68
10	A'	1238	1101	4.83
11	A'	1094	972	32.45
12	A'	983	874	1.04
13	A'	673	599	4.76
14	A'	294	261	0.54
15	A"	3537	3144	0.94
16	A"	1715	1524	3.41
17	A"	1165	1035	0.00
18	A"	875	777	3.35
19	A"	480	427	17.30
20	A"	376	334	47.11
21	A"	47	42	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-1.482	0.484	0.000
C2	0.000	0.896	0.000
N3	1.077	0.094	0.000
O4	0.640	-1.292	0.000
H5	1.559	-1.736	0.000
H6	-1.575	-0.615	0.000
H7	-1.993	0.885	0.894
H8	-1.993	0.885	-0.894
H9	0.243	1.974	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5388	2.5887	2.7673	3.7651	1.1024	1.1048	1.1048	2.2795
C2	1.5388		1.3427	2.2803	3.0591	2.1823	2.1843	2.1843	1.1044
N3	2.5887	1.3427		1.4539	1.8925	2.7445	3.2937	3.2937	2.0563
O4	2.7673	2.2803	1.4539		1.0206	2.3155	3.5316	3.5316	3.2902
H5	3.7651	3.0591	1.8925	1.0206		3.3279	4.5039	4.5039	3.9362
H6	1.1024	2.1823	2.7445	2.3155	3.3279		1.7956	1.7956	3.1627
H7	1.1048	2.1843	3.2937	3.5316	4.5039	1.7956		1.7873	2.6423
H8	1.1048	2.1843	3.2937	3.5316	4.5039	1.7956	1.7873		2.6423
H9	2.2795	1.1044	2.0563	3.2902	3.9362	3.1627	2.6423	2.6423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.766	C1	C2	H9	118.242
C2	C1	H6	110.341	C2	C1	H7	110.357
C2	C1	H8	110.357	C2	N3	O4	109.183
N3	C2	H9	113.992	N3	O4	H5	98.251
H6	C1	H7	108.878	H6	C1	H8	108.878
H7	C1	H8	107.973

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)