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	hartrees
Energy at 0K	-192.985063
Energy at 298.15K	-192.990978
HF Energy	-192.775668
Nuclear repulsion energy	118.936847

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	3176	3176	6.57	63.62	0.57	0.73
2	A	3113	3113	0.00	10.67	0.75	0.86
3	A	3051	3051	8.15	326.59	0.00	0.01
4	A	1755	1755	166.98	13.02	0.56	0.72
5	A	1456	1456	30.58	12.97	0.60	0.75
6	A	1453	1453	0.01	8.70	0.75	0.86
7	A	1373	1373	14.37	1.02	0.72	0.84
8	A	1076	1076	0.01	1.93	0.17	0.28
9	A	874	874	0.00	0.26	0.75	0.86
10	A	798	798	1.34	17.85	0.10	0.18
11	A	380	380	1.50	0.59	0.68	0.81
12	A	41	41	0.00	0.19	0.75	0.86
13	B	3176	3176	11.91	50.94	0.75	0.86
14	B	3121	3121	18.69	94.34	0.75	0.86
15	B	3045	3045	1.51	1.63	0.75	0.86
16	B	1476	1476	18.71	0.01	0.75	0.86
17	B	1446	1446	0.14	0.88	0.75	0.86
18	B	1382	1382	66.34	0.02	0.75	0.86
19	B	1244	1244	52.54	5.45	0.75	0.86
20	B	1105	1105	1.79	0.15	0.75	0.86
21	B	891	891	5.70	1.65	0.75	0.86
22	B	530	530	14.87	1.24	0.75	0.86
23	B	489	489	0.61	0.37	0.75	0.86
24	B	140	140	0.11	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.182
O2	0.000	0.000	1.404
C3	0.000	1.290	-0.615
C4	0.000	-1.290	-0.615
H5	-0.001	2.149	0.062
H6	0.001	-2.149	0.062
H7	0.884	1.329	-1.268
H8	-0.883	1.329	-1.269
H9	-0.884	-1.329	-1.268
H10	0.883	-1.329	-1.269

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2219	1.5166	1.5166	2.1527	2.1527	2.1567	2.1566	2.1567	2.1566
O2	1.2219		2.3960	2.3960	2.5338	2.5338	3.1126	3.1128	3.1126	3.1128
C3	1.5166	2.3960		2.5807	1.0937	3.5057	1.0996	1.0996	2.8410	2.8403
C4	1.5166	2.3960	2.5807		3.5057	1.0937	2.8410	2.8403	1.0996	1.0996
H5	2.1527	2.5338	1.0937	3.5057		4.2987	1.7956	1.7954	3.8277	3.8276
H6	2.1527	2.5338	3.5057	1.0937	4.2987		3.8277	3.8276	1.7956	1.7954
H7	2.1567	3.1126	1.0996	2.8410	1.7956	3.8277		1.7668	3.1928	2.6582
H8	2.1566	3.1128	1.0996	2.8403	1.7954	3.8276	1.7668		2.6582	3.1909
H9	2.1567	3.1126	2.8410	1.0996	3.8277	1.7956	3.1928	2.6582		1.7668
H10	2.1566	3.1128	2.8403	1.0996	3.8276	1.7954	2.6582	3.1909	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.055	C1	C3	H7	110.026
C1	C3	H8	110.014	C1	C4	H6	110.055
C1	C4	H9	110.026	C1	C4	H10	110.014
O2	C1	C3	121.702	O2	C1	C4	121.702
C3	C1	C4	116.597	H5	C3	H7	109.903
H5	C3	H8	109.880	H6	C4	H9	109.903
H6	C4	H10	109.880	H7	C3	H8	106.912
H9	C4	H10	106.912

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP/daug-cc-pVDZ

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	-0.499
2	O	-0.955
3	C	1.265
4	C	1.265
5	H	-0.371
6	H	-0.371
7	H	-0.084
8	H	-0.083
9	H	-0.084
10	H	-0.083

	x	y	z
x	5.133	-0.000	0.000
y	-0.000	6.924	0.000
z	0.000	0.000	7.050

<r²>	82.666
(<r²>)^1/2	9.092

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)