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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3738	3652
2	A	3166	3093
3	A	3133	3061
4	A	3060	2989
5	A	1702	1662
6	A	1529	1494
7	A	1472	1438
8	A	1434	1401
9	A	1300	1270
10	A	1172	1145
11	A	1011	988
12	A	910	889
13	A	561	548
14	A	321	314
15	A	3128	3055
16	A	1523	1488
17	A	1096	1071
18	A	901	880
19	A	392	383
20	A	278	272
21	A	184	180

	hartrees
Energy at 0K	-208.645945
Energy at 298.15K
HF Energy	-207.915318
Nuclear repulsion energy	118.341151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3739	3652
2	A'	3197	3123
3	A'	3176	3102
4	A'	3065	2995
5	A'	1714	1674
6	A'	1526	1491
7	A'	1447	1414
8	A'	1402	1370
9	A'	1354	1322
10	A'	1168	1141
11	A'	943	921
12	A'	904	883
13	A'	669	654
14	A'	317	309
15	A"	3129	3056
16	A"	1534	1499
17	A"	1087	1062
18	A"	858	838
19	A"	486	475
20	A"	378	370
21	A"	82i	80i

Atom	x (Å)	y (Å)	z (Å)
C1	-1.459	0.486	0.000
C2	0.000	0.875	0.000
N3	1.039	0.096	0.000
O4	0.649	-1.283	0.000
H5	1.512	-1.723	0.000
H6	-1.584	-0.607	0.000
H7	-1.957	0.910	0.891
H8	-1.957	0.910	-0.891
H9	0.276	1.938	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5099	2.5280	2.7513	3.7015	1.0994	1.1055	1.1055	2.2624
C2	1.5099		1.2983	2.2532	3.0056	2.1686	2.1502	2.1502	1.0984
N3	2.5280	1.2983		1.4335	1.8797	2.7152	3.2296	3.2296	1.9937
O4	2.7513	2.2532	1.4335		0.9686	2.3325	3.5202	3.5202	3.2426
H5	3.7015	3.0056	1.8797	0.9686		3.2903	4.4448	4.4448	3.8641
H6	1.0994	2.1686	2.7152	2.3325	3.2903		1.7984	1.7984	3.1516
H7	1.1055	2.1502	3.2296	3.5202	4.4448	1.7984		1.7820	2.6141
H8	1.1055	2.1502	3.2296	3.5202	4.4448	1.7984	1.7820		2.6141
H9	2.2624	1.0984	1.9937	3.2426	3.8641	3.1516	2.6141	2.6141

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP4/aug-cc-pVDZ

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.217	C1	C2	H9	119.476
C2	C1	H6	111.456	C2	C1	H7	109.633
C2	C1	H8	109.633	C2	N3	O4	111.041
N3	C2	H9	112.308	N3	O4	H5	101.220
H6	C1	H7	109.308	H6	C1	H8	109.308
H7	C1	H8	107.414

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)