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	hartrees
Energy at 0K	-208.969561
Energy at 298.15K
HF Energy	-208.744358
Nuclear repulsion energy	119.253344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3828	3684	90.04
2	A'	3196	3075	8.82
3	A'	3182	3062	1.57
4	A'	3058	2943	13.31
5	A'	1719	1654	7.13
6	A'	1465	1410	16.09
7	A'	1393	1340	18.58
8	A'	1371	1319	27.74
9	A'	1334	1284	37.22
10	A'	1144	1101	8.23
11	A'	926	891	53.09
12	A'	899	865	86.05
13	A'	670	645	13.20
14	A'	312	300	1.50
15	A"	3118	3001	11.22
16	A"	1471	1416	8.62
17	A"	1055	1015	0.94
18	A"	858	826	14.63
19	A"	500	481	43.25
20	A"	400	384	72.95
21	A"	45i	44i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.451	0.489	0.000
C2	0.000	0.866	0.000
N3	1.024	0.090	0.000
O4	0.653	-1.275	0.000
H5	1.511	-1.716	0.000
H6	-1.585	-0.595	0.000
H7	-1.945	0.916	0.885
H8	-1.945	0.916	-0.885
H9	0.276	1.923	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4986	2.5064	2.7456	3.6927	1.0929	1.0995	1.0995	2.2440
C2	1.4986		1.2844	2.2384	2.9916	2.1555	2.1372	2.1372	1.0926
N3	2.5064	1.2844		1.4152	1.8711	2.6973	3.2060	3.2060	1.9793
O4	2.7456	2.2384	1.4152		0.9649	2.3387	3.5118	3.5118	3.2204
H5	3.6927	2.9916	1.8711	0.9649		3.2926	4.4334	4.4334	3.8430
H6	1.0929	2.1555	2.6973	2.3387	3.2926		1.7877	1.7877	3.1310
H7	1.0995	2.1372	3.2060	3.5118	4.4334	1.7877		1.7691	2.5939
H8	1.0995	2.1372	3.2060	3.5118	4.4334	1.7877	1.7691		2.5939
H9	2.2440	1.0926	1.9793	3.2204	3.8430	3.1310	2.5939	2.5939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.318	C1	C2	H9	119.170
C2	C1	H6	111.604	C2	C1	H7	109.741
C2	C1	H8	109.741	C2	N3	O4	111.933
N3	C2	H9	112.512	N3	O4	H5	101.983
H6	C1	H7	109.262	H6	C1	H8	109.262
H7	C1	H8	107.122

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)