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	hartrees
Energy at 0K	-208.178500
Energy at 298.15K
HF Energy	-207.788016
Nuclear repulsion energy	118.205909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3813	3566	56.36
2	A'	3251	3040	16.06
3	A'	3236	3027	1.33
4	A'	3107	2906	14.20
5	A'	1807	1690	6.16
6	A'	1574	1472	12.63
7	A'	1512	1414	14.66
8	A'	1436	1343	1.89
9	A'	1383	1294	77.09
10	A'	1204	1126	18.02
11	A'	969	906	20.01
12	A'	862	806	69.59
13	A'	684	640	17.46
14	A'	320	299	2.69
15	A"	3164	2959	18.28
16	A"	1584	1481	14.75
17	A"	1159	1084	0.64
18	A"	919	859	9.66
19	A"	488	456	30.46
20	A"	378	353	175.04
21	A"	61i	58i	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.455	0.493	0.000
C2	0.000	0.878	0.000
N3	1.030	0.110	0.000
O4	0.655	-1.299	0.000
H5	1.504	-1.764	0.000
H6	-1.574	-0.590	0.000
H7	-1.953	0.907	0.884
H8	-1.953	0.907	-0.884
H9	0.254	1.934	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5054	2.5149	2.7681	3.7215	1.0890	1.0959	1.0959	2.2357
C2	1.5054		1.2851	2.2731	3.0399	2.1524	2.1437	2.1437	1.0861
N3	2.5149	1.2851		1.4578	1.9326	2.6969	3.2119	3.2119	1.9826
O4	2.7681	2.2731	1.4578		0.9682	2.3391	3.5283	3.5283	3.2576
H5	3.7215	3.0399	1.9326	0.9682		3.2946	4.4573	4.4573	3.9035
H6	1.0890	2.1524	2.6969	2.3391	3.2946		1.7796	1.7796	3.1164
H7	1.0959	2.1437	3.2119	3.5283	4.4573	1.7796		1.7679	2.5892
H8	1.0959	2.1437	3.2119	3.5283	4.4573	1.7796	1.7679		2.5892
H9	2.2357	1.0861	1.9826	3.2576	3.9035	3.1164	2.5892	2.5892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.467	C1	C2	H9	118.341
C2	C1	H6	111.098	C2	C1	H7	109.995
C2	C1	H8	109.995	C2	N3	O4	111.781
N3	C2	H9	113.191	N3	O4	H5	103.779
H6	C1	H7	109.071	H6	C1	H8	109.071
H7	C1	H8	107.533

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: CID/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: CID/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)