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	hartrees
Energy at 0K	-193.250986
Energy at 298.15K	-193.256828
HF Energy	-193.250986
Nuclear repulsion energy	119.400322

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	3139	3139	8.25	67.94	0.53	0.69
2	A	3075	3075	0.00	12.03	0.75	0.86
3	A	3026	3026	8.82	324.92	0.00	0.01
4	A	1769	1769	184.37	12.74	0.56	0.72
5	A	1479	1479	31.01	12.39	0.60	0.75
6	A	1475	1475	0.00	8.58	0.75	0.86
7	A	1388	1388	16.21	1.49	0.59	0.74
8	A	1083	1083	0.06	1.83	0.18	0.30
9	A	877	877	0.00	0.21	0.75	0.86
10	A	779	779	1.90	16.48	0.11	0.20
11	A	365	365	1.48	0.66	0.63	0.77
12	A	36	36	0.00	0.21	0.75	0.86
13	B	3138	3138	14.23	53.95	0.75	0.86
14	B	3081	3081	20.86	96.06	0.75	0.86
15	B	3020	3020	1.42	2.64	0.75	0.86
16	B	1497	1497	17.44	0.03	0.75	0.86
17	B	1469	1469	0.24	1.14	0.75	0.86
18	B	1388	1388	47.87	0.10	0.75	0.86
19	B	1233	1233	73.50	5.71	0.75	0.86
20	B	1115	1115	1.62	0.15	0.75	0.86
21	B	881	881	9.62	1.73	0.75	0.86
22	B	523	523	14.11	1.19	0.75	0.86
23	B	478	478	0.49	0.31	0.75	0.86
24	B	128	128	0.06	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.184
O2	0.000	0.000	1.397
C3	0.000	1.289	-0.612
C4	0.000	-1.289	-0.612
H5	-0.001	2.144	0.059
H6	0.001	-2.144	0.059
H7	0.879	1.329	-1.262
H8	-0.877	1.328	-1.264
H9	-0.879	-1.329	-1.262
H10	0.877	-1.328	-1.264

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2126	1.5148	1.5148	2.1472	2.1472	2.1514	2.1516	2.1514	2.1516
O2	1.2126		2.3867	2.3867	2.5266	2.5266	3.0992	3.1003	3.0992	3.1003
C3	1.5148	2.3867		2.5771	1.0873	3.4973	1.0933	1.0933	2.8364	2.8354
C4	1.5148	2.3867	2.5771		3.4973	1.0873	2.8364	2.8354	1.0933	1.0933
H5	2.1472	2.5266	1.0873	3.4973		4.2872	1.7840	1.7841	3.8176	3.8176
H6	2.1472	2.5266	3.4973	1.0873	4.2872		3.8176	3.8176	1.7840	1.7841
H7	2.1514	3.0992	1.0933	2.8364	1.7840	3.8176		1.7555	3.1863	2.6569
H8	2.1516	3.1003	1.0933	2.8354	1.7841	3.8176	1.7555		2.6569	3.1826
H9	2.1514	3.0992	2.8364	1.0933	3.8176	1.7840	3.1863	2.6569		1.7555
H10	2.1516	3.1003	2.8354	1.0933	3.8176	1.7841	2.6569	3.1826	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.133	C1	C3	H7	110.108
C1	C3	H8	110.123	C1	C4	H6	110.133
C1	C4	H9	110.108	C1	C4	H10	110.123
O2	C1	C3	121.720	O2	C1	C4	121.720
C3	C1	C4	116.561	H5	C3	H7	109.803
H5	C3	H8	109.812	H6	C4	H9	109.803
H6	C4	H10	109.812	H7	C3	H8	106.806
H9	C4	H10	106.806

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: TPSSh/aug-cc-pVQZ

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	0.618
2	O	-0.454
3	C	-1.186
4	C	-1.186
5	H	0.399
6	H	0.399
7	H	0.353
8	H	0.353
9	H	0.353
10	H	0.353

<r²>	81.960
(<r²>)^1/2	9.053

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)