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	hartrees
Energy at 0K	-193.066396
Energy at 298.15K	-193.072204
HF Energy	-193.066396
Nuclear repulsion energy	118.597008

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	3107	3107	10.82	70.00	0.56	0.72
2	A	3038	3038	0.32	15.51	0.72	0.84
3	A	2978	2978	11.00	345.30	0.00	0.00
4	A	1724	1724	184.21	13.59	0.56	0.72
5	A	1417	1417	26.62	12.06	0.59	0.74
6	A	1411	1411	1.66	9.15	0.74	0.85
7	A	1330	1330	18.74	1.94	0.53	0.69
8	A	1048	1048	0.01	1.72	0.13	0.22
9	A	845	845	0.01	0.28	0.40	0.57
10	A	770	770	2.26	17.08	0.11	0.19
11	A	380	380	1.57	0.74	0.59	0.74
12	A	26	26	0.00	0.30	0.75	0.86
13	B	3106	3106	17.39	56.94	0.75	0.86
14	B	3046	3046	25.01	99.28	0.75	0.86
15	B	2971	2971	2.98	3.84	0.75	0.86
16	B	1436	1436	17.27	0.05	0.75	0.86
17	B	1406	1406	0.24	1.27	0.75	0.86
18	B	1334	1334	59.81	0.05	0.75	0.86
19	B	1201	1201	66.26	7.60	0.75	0.86
20	B	1072	1072	1.83	0.13	0.75	0.86
21	B	859	859	10.20	1.84	0.75	0.86
22	B	520	520	12.27	1.15	0.75	0.86
23	B	479	479	0.31	0.33	0.75	0.86
24	B	133	133	0.04	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.187
O2	0.000	0.000	1.410
C3	0.000	1.292	-0.617
C4	0.000	-1.292	-0.617
H5	0.067	2.158	0.053
H6	-0.067	-2.158	0.053
H7	0.841	1.299	-1.332
H8	-0.925	1.356	-1.217
H9	-0.841	-1.299	-1.332
H10	0.925	-1.356	-1.217

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2235	1.5217	1.5217	2.1632	2.1632	2.1679	2.1595	2.1679	2.1595
O2	1.2235		2.4041	2.4041	2.5501	2.5501	3.1485	3.0975	3.1485	3.0975
C3	1.5217	2.4041		2.5841	1.0972	3.5152	1.1034	1.1040	2.8159	2.8683
C4	1.5217	2.4041	2.5841		3.5152	1.0972	2.8159	2.8683	1.1034	1.1040
H5	2.1632	2.5501	1.0972	3.5152		4.3181	1.8042	1.8000	3.8330	3.8336
H6	2.1632	2.5501	3.5152	1.0972	4.3181		3.8330	3.8336	1.8042	1.8000
H7	2.1679	3.1485	1.1034	2.8159	1.8042	3.8330		1.7701	3.0940	2.6586
H8	2.1595	3.0975	1.1040	2.8683	1.8000	3.8336	1.7701		2.6586	3.2829
H9	2.1679	3.1485	2.8159	1.1034	3.8330	1.8042	3.0940	2.6586		1.7701
H10	2.1595	3.0975	2.8683	1.1040	3.8336	1.8000	2.6586	3.2829	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.325	C1	C3	H7	110.329
C1	C3	H8	109.638	C1	C4	H6	110.325
C1	C4	H9	110.329	C1	C4	H10	109.638
O2	C1	C3	121.889	O2	C1	C4	121.889
C3	C1	C4	116.221	H5	C3	H7	110.143
H5	C3	H8	109.713	H6	C4	H9	110.143
H6	C4	H10	109.713	H7	C3	H8	106.622
H9	C4	H10	106.622

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B97D3/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	-0.450
2	O	-0.888
3	C	1.108
4	C	1.108
5	H	-0.355
6	H	-0.355
7	H	-0.025
8	H	-0.060
9	H	-0.025
10	H	-0.060

	x	y	z
x	5.295	-0.015	0.000
y	-0.015	7.387	0.000
z	0.000	0.000	7.357

<r²>	82.891
(<r²>)^1/2	9.104

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)