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	hartrees
Energy at 0K	-209.093888
Energy at 298.15K	-209.099844
HF Energy	-209.093888
Nuclear repulsion energy	116.824183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3745	3693	71.58
2	A'	3078	3035	17.25
3	A'	3028	2986	21.61
4	A'	2972	2930	24.76
5	A'	1665	1642	0.62
6	A'	1452	1432	10.25
7	A'	1408	1388	8.63
8	A'	1371	1352	15.27
9	A'	1257	1239	51.12
10	A'	1126	1110	3.52
11	A'	965	952	118.17
12	A'	874	862	46.02
13	A'	552	545	15.99
14	A'	318	313	3.38
15	A"	3019	2977	18.85
16	A"	1448	1428	7.08
17	A"	1049	1035	0.79
18	A"	888	875	7.94
19	A"	412	406	118.65
20	A"	276	272	0.44
21	A"	197	194	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	-1.295	1.311	0.000
C2	0.000	0.568	0.000
N3	-0.000	-0.709	0.000
O4	1.319	-1.224	0.000
H5	1.157	-2.176	0.000
H6	-2.137	0.614	0.000
H7	-1.370	1.960	0.881
H8	-1.370	1.960	-0.881
H9	0.942	1.126	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4933	2.3996	3.6416	4.2635	1.0922	1.0972	1.0972	2.2449
C2	1.4933		1.2772	2.2252	2.9785	2.1373	2.1427	2.1427	1.0947
N3	2.3996	1.2772		1.4161	1.8689	2.5134	3.1269	3.1269	2.0628
O4	3.6416	2.2252	1.4161		0.9659	3.9144	4.2598	4.2598	2.3801
H5	4.2635	2.9785	1.8689	0.9659		4.3175	4.9269	4.9269	3.3093
H6	1.0922	2.1373	2.5134	3.9144	4.3175		1.7821	1.7821	3.1209
H7	1.0972	2.1427	3.1269	4.2598	4.9269	1.7821		1.7627	2.6109
H8	1.0972	2.1427	3.1269	4.2598	4.9269	1.7821	1.7627		2.6109
H9	2.2449	1.0947	2.0628	2.3801	3.3093	3.1209	2.6109	2.6109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.328	C1	C2	H9	118.971
C2	C1	H6	110.416	C2	C1	H7	110.589
C2	C1	H8	110.589	C2	N3	O4	113.240
N3	C2	H9	120.700	N3	O4	H5	102.888
H6	C1	H7	109.016	H6	C1	H8	109.016
H7	C1	H8	107.134

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B97D3/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.223
2	C	-0.014
3	N	-0.065
4	O	-0.238
5	H	0.213
6	H	0.093
7	H	0.089
8	H	0.089
9	H	0.057

	x	y	z	Total
	-0.349	0.550	0.000	0.652
CHELPG
AIM
ESP

	x	y	z
x	6.152	-1.523	0.000
y	-1.523	7.593	0.000
z	0.000	0.000	3.909

<r²>	92.323
(<r²>)^1/2	9.608

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHNOH (Acetaldoxime)