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	hartrees
Energy at 0K	-193.092694
Energy at 298.15K	-193.098596
HF Energy	-192.825846
Nuclear repulsion energy	119.684174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3168	3039	5.38	62.43	0.56	0.72
2	A	3110	2983	0.23	12.02	0.72	0.83
3	A	3059	2934	6.84	318.41	0.00	0.01
4	A	1768	1696	169.13	12.63	0.55	0.71
5	A	1485	1425	23.70	11.25	0.62	0.76
6	A	1482	1421	8.24	9.18	0.71	0.83
7	A	1399	1342	16.53	1.17	0.71	0.83
8	A	1092	1048	0.01	1.95	0.15	0.26
9	A	894	858	0.02	0.25	0.46	0.63
10	A	795	763	1.70	16.47	0.10	0.18
11	A	381	365	1.52	0.59	0.68	0.81
12	A	33	31	0.00	0.18	0.75	0.86
13	B	3167	3038	10.58	48.92	0.75	0.86
14	B	3117	2990	15.31	89.18	0.75	0.86
15	B	3052	2928	1.00	1.68	0.75	0.86
16	B	1505	1444	18.76	0.03	0.75	0.86
17	B	1475	1415	0.40	0.95	0.75	0.86
18	B	1401	1344	57.17	0.01	0.75	0.86
19	B	1249	1198	63.47	4.98	0.75	0.86
20	B	1127	1081	2.21	0.19	0.75	0.86
21	B	899	863	7.78	1.57	0.75	0.86
22	B	534	512	14.59	1.23	0.75	0.86
23	B	490	470	0.67	0.33	0.75	0.86
24	B	132	127	0.11	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.183
O2	0.000	0.000	1.396
C3	0.000	1.283	-0.612
C4	0.000	-1.283	-0.612
H5	0.067	2.136	0.056
H6	-0.067	-2.136	0.056
H7	0.833	1.294	-1.315
H8	-0.915	1.351	-1.202
H9	-0.833	-1.294	-1.315
H10	0.915	-1.351	-1.202

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2131	1.5094	1.5094	2.1403	2.1403	2.1473	2.1395	2.1473	2.1395
O2	1.2131		2.3828	2.3828	2.5221	2.5221	3.1169	3.0673	3.1169	3.0673
C3	1.5094	2.3828		2.5663	1.0847	3.4839	1.0898	1.0903	2.7982	2.8497
C4	1.5094	2.3828	2.5663		3.4839	1.0847	2.7982	2.8497	1.0898	1.0903
H5	2.1403	2.5221	1.0847	3.4839		4.2731	1.7812	1.7776	3.8012	3.8016
H6	2.1403	2.5221	3.4839	1.0847	4.2731		3.8012	3.8016	1.7812	1.7776
H7	2.1473	3.1169	1.0898	2.7982	1.7812	3.8012		1.7521	3.0780	2.6483
H8	2.1395	3.0673	1.0903	2.8497	1.7776	3.8016	1.7521		2.6483	3.2621
H9	2.1473	3.1169	2.7982	1.0898	3.8012	1.7812	3.0780	2.6483		1.7521
H10	2.1395	3.0673	2.8497	1.0903	3.8016	1.7776	2.6483	3.2621	1.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.118	C1	C3	H7	110.365
C1	C3	H8	109.718	C1	C4	H6	110.118
C1	C4	H9	110.365	C1	C4	H10	109.718
O2	C1	C3	121.774	O2	C1	C4	121.774
C3	C1	C4	116.453	H5	C3	H7	109.994
H5	C3	H8	109.629	H6	C4	H9	109.994
H6	C4	H10	109.629	H7	C3	H8	106.961
H9	C4	H10	106.961

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP=FULL/aug-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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All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)