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	hartrees
Energy at 0K	-208.619943
Energy at 298.15K
HF Energy	-207.917441
Nuclear repulsion energy	118.856050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3841	3721	74.16
2	A'	3190	3090	12.45
3	A'	3174	3075	0.11
4	A'	3047	2952	15.15
5	A'	1742	1688	7.57
6	A'	1474	1428	14.65
7	A'	1403	1359	21.20
8	A'	1384	1341	30.82
9	A'	1342	1300	24.96
10	A'	1148	1112	7.49
11	A'	931	902	68.75
12	A'	908	879	43.07
13	A'	666	645	12.78
14	A'	317	307	1.49
15	A"	3110	3013	14.03
16	A"	1478	1432	7.11
17	A"	1060	1027	1.32
18	A"	861	834	12.16
19	A"	484	469	36.64
20	A"	385	373	79.21
21	A"	54i	53i	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.458	0.481	0.000
C2	0.000	0.869	0.000
N3	1.032	0.095	0.000
O4	0.655	-1.273	0.000
H5	1.513	-1.716	0.000
H6	-1.586	-0.610	0.000
H7	-1.954	0.906	0.890
H8	-1.954	0.906	-0.890
H9	0.268	1.932	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5090	2.5194	2.7462	3.6947	1.0979	1.1042	1.1042	2.2555
C2	1.5090		1.2894	2.2401	2.9948	2.1686	2.1474	2.1474	1.0966
N3	2.5194	1.2894		1.4195	1.8739	2.7111	3.2192	3.2192	1.9893
O4	2.7462	2.2401	1.4195		0.9652	2.3373	3.5141	3.5141	3.2288
H5	3.6947	2.9948	1.8739	0.9652		3.2904	4.4368	4.4368	3.8545
H6	1.0979	2.1686	2.7111	2.3373	3.2904		1.7961	1.7961	3.1465
H7	1.1042	2.1474	3.2192	3.5141	4.4368	1.7961		1.7803	2.6042
H8	1.1042	2.1474	3.2192	3.5141	4.4368	1.7961	1.7803		2.6042
H9	2.2555	1.0966	1.9893	3.2288	3.8545	3.1465	2.6042	2.6042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.222	C1	C2	H9	119.062
C2	C1	H6	111.607	C2	C1	H7	109.546
C2	C1	H8	109.546	C2	N3	O4	111.480
N3	C2	H9	112.716	N3	O4	H5	101.902
H6	C1	H7	109.303	H6	C1	H8	109.303
H7	C1	H8	107.440

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: QCISD/aug-cc-pVDZ

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: QCISD/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)