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	hartrees
Energy at 0K	-207.694581
Energy at 298.15K	-207.700405
HF Energy	-207.549475
Nuclear repulsion energy	117.760658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3507	21.58
2	A'	3213	3213	3.16
3	A'	3184	3184	11.47
4	A'	3081	3081	9.85
5	A'	1662	1662	2.08
6	A'	1558	1558	13.97
7	A'	1467	1467	20.50
8	A'	1390	1390	0.53
9	A'	1330	1330	65.63
10	A'	1163	1163	20.14
11	A'	924	924	44.48
12	A'	873	873	43.03
13	A'	660	660	13.66
14	A'	318	318	2.38
15	A"	3128	3128	11.95
16	A"	1584	1584	13.86
17	A"	1125	1125	0.10
18	A"	885	885	14.57
19	A"	478	478	19.57
20	A"	336	336	129.69
21	A"	13	13	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	0.473	0.000
C2	0.000	0.891	0.000
N3	1.043	0.131	0.000
O4	0.630	-1.304	0.000
H5	1.524	-1.738	0.000
H6	-1.510	-0.613	0.000
H7	-1.953	0.871	0.884
H8	-1.953	0.871	-0.884
H9	0.230	1.951	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5050	2.5121	2.7322	3.7019	1.0876	1.0948	1.0948	2.2352
C2	1.5050		1.2905	2.2834	3.0383	2.1312	2.1443	2.1443	1.0855
N3	2.5121	1.2905		1.4932	1.9294	2.6593	3.2106	3.2106	1.9940
O4	2.7322	2.2834	1.4932		0.9936	2.2489	3.4908	3.4908	3.2801
H5	3.7019	3.0383	1.9294	0.9936		3.2358	4.4360	4.4360	3.9095
H6	1.0876	2.1312	2.6593	2.2489	3.2358		1.7834	1.7834	3.0994
H7	1.0948	2.1443	3.2106	3.4908	4.4360	1.7834		1.7689	2.5919
H8	1.0948	2.1443	3.2106	3.4908	4.4360	1.7834	1.7689		2.5919
H9	2.2352	1.0855	1.9940	3.2801	3.9095	3.0994	2.5919	2.5919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.789	C1	C2	H9	118.375
C2	C1	H6	109.531	C2	C1	H7	110.141
C2	C1	H8	110.141	C2	N3	O4	110.017
N3	C2	H9	113.836	N3	O4	H5	99.814
H6	C1	H7	109.611	H6	C1	H8	109.611
H7	C1	H8	107.782

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B2PLYP=FULL/3-21G*

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/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)