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	hartrees
Energy at 0K	-208.778043
Energy at 298.15K
HF Energy	-208.630276
Nuclear repulsion energy	117.674330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3666	43.96
2	A'	3211	3211	10.37
3	A'	3196	3196	4.44
4	A'	3068	3068	13.83
5	A'	1700	1700	3.93
6	A'	1539	1539	13.91
7	A'	1470	1470	15.90
8	A'	1391	1391	0.37
9	A'	1325	1325	69.75
10	A'	1173	1173	17.39
11	A'	946	946	20.74
12	A'	789	789	81.39
13	A'	658	658	21.99
14	A'	308	308	2.27
15	A"	3126	3126	16.06
16	A"	1554	1554	15.26
17	A"	1119	1119	0.18
18	A"	883	883	13.30
19	A"	481	481	39.65
20	A"	370	370	143.19
21	A"	52i	52i	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	-1.449	0.498	0.000
C2	0.000	0.886	0.000
N3	1.039	0.113	0.000
O4	0.640	-1.313	0.000
H5	1.505	-1.767	0.000
H6	-1.562	-0.586	0.000
H7	-1.951	0.911	0.883
H8	-1.951	0.911	-0.883
H9	0.260	1.941	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4999	2.5176	2.7642	3.7221	1.0894	1.0964	1.0964	2.2373
C2	1.4999		1.2947	2.2899	3.0500	2.1456	2.1415	2.1415	1.0874
N3	2.5176	1.2947		1.4816	1.9376	2.6932	3.2181	3.2181	1.9870
O4	2.7642	2.2899	1.4816		0.9771	2.3182	3.5264	3.5264	3.2766
H5	3.7221	3.0500	1.9376	0.9771		3.2860	4.4602	4.4602	3.9119
H6	1.0894	2.1456	2.6932	2.3182	3.2860		1.7807	1.7807	3.1155
H7	1.0964	2.1415	3.2181	3.5264	4.4602	1.7807		1.7656	2.5944
H8	1.0964	2.1415	3.2181	3.5264	4.4602	1.7807	1.7656		2.5944
H9	2.2373	1.0874	1.9870	3.2766	3.9119	3.1155	2.5944	2.5944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.400	C1	C2	H9	118.842
C2	C1	H6	110.927	C2	C1	H7	110.174
C2	C1	H8	110.174	C2	N3	O4	110.959
N3	C2	H9	112.758	N3	O4	H5	102.047
H6	C1	H7	109.112	H6	C1	H8	109.112
H7	C1	H8	107.256

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B2PLYP=FULLultrafine/6-31G

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/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)