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	hartrees
Energy at 0K	-207.159279
Energy at 298.15K	-207.165143
HF Energy	-206.721899
Nuclear repulsion energy	117.585665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3564	3564	15.31
2	A'	3209	3209	3.68
3	A'	3178	3178	14.13
4	A'	3081	3081	10.28
5	A'	1707	1707	3.31
6	A'	1574	1574	11.34
7	A'	1481	1481	18.48
8	A'	1411	1411	1.67
9	A'	1354	1354	64.39
10	A'	1171	1171	21.57
11	A'	932	932	45.46
12	A'	890	890	13.41
13	A'	664	664	13.63
14	A'	325	325	3.04
15	A"	3128	3128	13.76
16	A"	1594	1594	12.48
17	A"	1138	1138	0.42
18	A"	896	896	11.27
19	A"	470	470	14.50
20	A"	327	327	144.85
21	A"	29	29	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	-1.455	0.468	0.000
C2	0.000	0.891	0.000
N3	1.043	0.133	0.000
O4	0.640	-1.302	0.000
H5	1.526	-1.741	0.000
H6	-1.518	-0.620	0.000
H7	-1.961	0.867	0.888
H8	-1.961	0.867	-0.888
H9	0.223	1.956	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5151	2.5205	2.7423	3.7105	1.0900	1.0969	1.0969	2.2423
C2	1.5151		1.2893	2.2838	3.0422	2.1417	2.1526	2.1526	1.0879
N3	2.5205	1.2893		1.4904	1.9353	2.6697	3.2173	3.2173	1.9985
O4	2.7423	2.2838	1.4904		0.9894	2.2630	3.5005	3.5005	3.2838
H5	3.7105	3.0422	1.9353	0.9894		3.2442	4.4439	4.4439	3.9195
H6	1.0900	2.1417	2.6697	2.2630	3.2442		1.7874	1.7874	3.1088
H7	1.0969	2.1526	3.2173	3.5005	4.4439	1.7874		1.7758	2.5967
H8	1.0969	2.1526	3.2173	3.5005	4.4439	1.7874	1.7758		2.5967
H9	2.2423	1.0879	1.9985	3.2838	3.9195	3.1088	2.5967	2.5967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.816	C1	C2	H9	118.021
C2	C1	H6	109.516	C2	C1	H7	109.970
C2	C1	H8	109.970	C2	N3	O4	110.284
N3	C2	H9	114.164	N3	O4	H5	100.651
H6	C1	H7	109.638	H6	C1	H8	109.638
H7	C1	H8	108.089

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: MP3=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: MP3=FULL/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)