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	hartrees
Energy at 0K	-209.066384
Energy at 298.15K	-209.072353
HF Energy	-208.792247
Nuclear repulsion energy	120.027727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3851	3681	94.28
2	A'	3190	3049	9.25
3	A'	3175	3035	2.60
4	A'	3063	2927	12.19
5	A'	1728	1651	6.12
6	A'	1496	1430	15.61
7	A'	1418	1356	15.79
8	A'	1386	1325	24.23
9	A'	1347	1287	47.10
10	A'	1155	1104	10.23
11	A'	934	892	85.29
12	A'	913	872	50.49
13	A'	676	646	13.48
14	A'	317	303	1.34
15	A"	3110	2972	11.67
16	A"	1506	1439	8.47
17	A"	1077	1029	0.91
18	A"	876	838	13.30
19	A"	506	484	33.68
20	A"	393	376	82.01
21	A"	31	29	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.443	0.485	0.000
C2	0.000	0.862	0.000
N3	1.014	0.091	0.000
O4	0.653	-1.269	0.000
H5	1.511	-1.699	0.000
H6	-1.572	-0.590	0.000
H7	-1.936	0.905	0.876
H8	-1.936	0.905	-0.876
H9	0.267	1.910	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4910	2.4884	2.7325	3.6737	1.0827	1.0895	1.0895	2.2258
C2	1.4910		1.2736	2.2280	2.9733	2.1392	2.1257	2.1257	1.0818
N3	2.4884	1.2736		1.4072	1.8581	2.6741	3.1837	3.1837	1.9659
O4	2.7325	2.2280	1.4072		0.9603	2.3256	3.4921	3.4921	3.2017
H5	3.6737	2.9733	1.8581	0.9603		3.2762	4.4082	4.4082	3.8173
H6	1.0827	2.1392	2.6741	2.3256	3.2762		1.7703	1.7703	3.1032
H7	1.0895	2.1257	3.1837	3.4921	4.4082	1.7703		1.7518	2.5757
H8	1.0895	2.1257	3.1837	3.4921	4.4082	1.7703	1.7518		2.5757
H9	2.2258	1.0818	1.9659	3.2017	3.8173	3.1032	2.5757	2.5757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.169	C1	C2	H9	118.932
C2	C1	H6	111.458	C2	C1	H7	109.957
C2	C1	H8	109.957	C2	N3	O4	112.322
N3	C2	H9	112.899	N3	O4	H5	101.747
H6	C1	H7	109.170	H6	C1	H8	109.170
H7	C1	H8	107.020

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)