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	hartrees
Energy at 0K	-208.645422
Energy at 298.15K
HF Energy	-207.915720
Nuclear repulsion energy	118.409182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3803	3718
2	A'	3170	3100
3	A'	3156	3086
4	A'	3028	2961
5	A'	1697	1659
6	A'	1460	1427
7	A'	1385	1354
8	A'	1363	1333
9	A'	1319	1290
10	A'	1132	1107
11	A'	914	893
12	A'	870	850
13	A'	652	638
14	A'	311	304
15	A"	3092	3023
16	A"	1464	1432
17	A"	1041	1018
18	A"	840	821
19	A"	473	463
20	A"	377	369
21	A"	93i	91i

Atom	x (Å)	y (Å)	z (Å)
C1	-1.460	0.483	0.000
C2	0.000	0.874	0.000
N3	1.038	0.097	0.000
O4	0.651	-1.281	0.000
H5	1.513	-1.721	0.000
H6	-1.584	-0.610	0.000
H7	-1.957	0.908	0.891
H8	-1.957	0.908	-0.891
H9	0.271	1.938	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5112	2.5273	2.7503	3.7001	1.0994	1.1058	1.1058	2.2615
C2	1.5112		1.2962	2.2505	3.0034	2.1702	2.1510	2.1510	1.0984
N3	2.5273	1.2962		1.4314	1.8792	2.7158	3.2285	3.2285	1.9940
O4	2.7503	2.2505	1.4314		0.9677	2.3336	3.5194	3.5194	3.2411
H5	3.7001	3.0034	1.8792	0.9677		3.2901	4.4435	4.4435	3.8639
H6	1.0994	2.1702	2.7158	2.3336	3.2901		1.7989	1.7989	3.1517
H7	1.1058	2.1510	3.2285	3.5194	4.4435	1.7989		1.7827	2.6120
H8	1.1058	2.1510	3.2285	3.5194	4.4435	1.7989	1.7827		2.6120
H9	2.2615	1.0984	1.9940	3.2411	3.8639	3.1517	2.6120	2.6120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.213	C1	C2	H9	119.292
C2	C1	H6	111.495	C2	C1	H7	109.584
C2	C1	H8	109.584	C2	N3	O4	111.097
N3	C2	H9	112.495	N3	O4	H5	101.371
H6	C1	H7	109.328	H6	C1	H8	109.328
H7	C1	H8	107.431

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: QCISD(T)/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: QCISD(T)/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)