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	hartrees
Energy at 0K	-208.595402
Energy at 298.15K
HF Energy	-207.917023
Nuclear repulsion energy	118.994441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3815	3697	90.07
2	A'	3221	3122	7.54
3	A'	3208	3110	1.05
4	A'	3077	2982	11.97
5	A'	1696	1644	3.86
6	A'	1471	1426	13.76
7	A'	1390	1347	19.64
8	A'	1365	1323	22.89
9	A'	1325	1284	37.43
10	A'	1146	1110	6.64
11	A'	928	899	34.53
12	A'	893	865	85.64
13	A'	662	642	13.03
14	A'	315	305	1.64
15	A"	3153	3056	8.69
16	A"	1476	1431	8.43
17	A"	1049	1017	1.15
18	A"	854	827	15.06
19	A"	489	474	38.66
20	A"	389	377	78.11
21	A"	70i	68i	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	0.486	0.000
C2	0.000	0.871	0.000
N3	1.032	0.090	0.000
O4	0.645	-1.276	0.000
H5	1.505	-1.718	0.000
H6	-1.576	-0.601	0.000
H7	-1.946	0.910	0.887
H8	-1.946	0.910	-0.887
H9	0.282	1.929	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5000	2.5129	2.7373	3.6866	1.0950	1.1010	1.1010	2.2535
C2	1.5000		1.2939	2.2420	2.9949	2.1568	2.1388	2.1388	1.0941
N3	2.5129	1.2939		1.4202	1.8691	2.6977	3.2132	3.2132	1.9853
O4	2.7373	2.2420	1.4202		0.9675	2.3207	3.5038	3.5038	3.2251
H5	3.6866	2.9949	1.8691	0.9675		3.2772	4.4276	4.4276	3.8461
H6	1.0950	2.1568	2.6977	2.3207	3.2772		1.7911	1.7911	3.1386
H7	1.1010	2.1388	3.2132	3.5038	4.4276	1.7911		1.7736	2.6050
H8	1.1010	2.1388	3.2132	3.5038	4.4276	1.7911	1.7736		2.6050
H9	2.2535	1.0941	1.9853	3.2251	3.8461	3.1386	2.6050	2.6050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.011	C1	C2	H9	119.789
C2	C1	H6	111.476	C2	C1	H7	109.682
C2	C1	H8	109.682	C2	N3	O4	111.305
N3	C2	H9	112.201	N3	O4	H5	101.348
H6	C1	H7	109.296	H6	C1	H8	109.296
H7	C1	H8	107.313

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)