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	hartrees
Energy at 0K	-208.628111
Energy at 298.15K
HF Energy	-207.917960
Nuclear repulsion energy	119.023503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3853	3853	75.42
2	A'	3198	3198	12.39
3	A'	3182	3182	0.07
4	A'	3054	3054	14.82
5	A'	1755	1755	6.27
6	A'	1477	1477	15.10
7	A'	1407	1407	24.18
8	A'	1390	1390	29.40
9	A'	1347	1347	24.92
10	A'	1151	1151	7.48
11	A'	935	935	76.34
12	A'	914	914	35.85
13	A'	668	668	12.63
14	A'	318	318	1.52
15	A"	3117	3117	13.72
16	A"	1481	1481	7.29
17	A"	1063	1063	1.36
18	A"	864	864	11.93
19	A"	486	486	34.37
20	A"	386	386	83.05
21	A"	51i	51i	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.457	0.480	0.000
C2	0.000	0.868	0.000
N3	1.029	0.095	0.000
O4	0.655	-1.271	0.000
H5	1.512	-1.714	0.000
H6	-1.585	-0.609	0.000
H7	-1.952	0.906	0.889
H8	-1.952	0.906	-0.889
H9	0.268	1.930	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5073	2.5158	2.7438	3.6914	1.0967	1.1031	1.1031	2.2528
C2	1.5073		1.2872	2.2371	2.9916	2.1665	2.1451	2.1451	1.0954
N3	2.5158	1.2872		1.4163	1.8719	2.7078	3.2149	3.2149	1.9868
O4	2.7438	2.2371	1.4163		0.9641	2.3366	3.5110	3.5110	3.2245
H5	3.6914	2.9916	1.8719	0.9641		3.2885	4.4329	4.4329	3.8502
H6	1.0967	2.1665	2.7078	2.3366	3.2885		1.7942	1.7942	3.1431
H7	1.1031	2.1451	3.2149	3.5110	4.4329	1.7942		1.7783	2.6011
H8	1.1031	2.1451	3.2149	3.5110	4.4329	1.7942	1.7783		2.6011
H9	2.2528	1.0954	1.9868	3.2245	3.8502	3.1431	2.6011	2.6011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.207	C1	C2	H9	119.040
C2	C1	H6	111.632	C2	C1	H7	109.550
C2	C1	H8	109.550	C2	N3	O4	111.588
N3	C2	H9	112.752	N3	O4	H5	102.011
H6	C1	H7	109.294	H6	C1	H8	109.294
H7	C1	H8	107.426

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)