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	hartrees
Energy at 0K	-192.641493
Energy at 298.15K	-192.647381
HF Energy	-192.002134
Nuclear repulsion energy	119.046057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3025	11.20
2	A	3106	2974	0.04
3	A	3046	2916	7.90
4	A	1820	1743	141.18
5	A	1504	1440	28.92
6	A	1495	1431	0.08
7	A	1425	1364	14.15
8	A	1105	1058	0.08
9	A	906	868	0.00
10	A	804	770	0.70
11	A	381	365	0.87
12	A	14	14	0.00
13	B	3158	3023	11.51
14	B	3113	2980	28.20
15	B	3040	2910	3.89
16	B	1517	1452	23.92
17	B	1496	1432	0.82
18	B	1431	1370	71.40
19	B	1266	1212	58.62
20	B	1141	1093	2.07
21	B	913	874	4.19
22	B	541	518	16.18
23	B	491	470	0.46
24	B	141	135	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.187
O2	0.000	0.000	1.400
C3	0.000	1.292	-0.616
C4	0.000	-1.292	-0.616
H5	0.000	2.145	0.066
H6	0.000	-2.145	0.066
H7	0.883	1.339	-1.265
H8	-0.883	1.339	-1.265
H9	-0.883	-1.339	-1.265
H10	0.883	-1.339	-1.265

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2128	1.5209	1.5209	2.1489	2.1489	2.1637	2.1637	2.1637	2.1637
O2	1.2128		2.3939	2.3939	2.5262	2.5262	3.1105	3.1105	3.1105	3.1105
C3	1.5209	2.3939		2.5839	1.0924	3.5044	1.0973	1.0973	2.8504	2.8504
C4	1.5209	2.3939	2.5839		3.5044	1.0924	2.8504	2.8504	1.0973	1.0973
H5	2.1489	2.5262	1.0924	3.5044		4.2910	1.7895	1.7895	3.8334	3.8334
H6	2.1489	2.5262	3.5044	1.0924	4.2910		3.8334	3.8334	1.7895	1.7895
H7	2.1637	3.1105	1.0973	2.8504	1.7895	3.8334		1.7662	3.2083	2.6783
H8	2.1637	3.1105	1.0973	2.8504	1.7895	3.8334	1.7662		2.6783	3.2083
H9	2.1637	3.1105	2.8504	1.0973	3.8334	1.7895	3.2083	2.6783		1.7662
H10	2.1637	3.1105	2.8504	1.0973	3.8334	1.7895	2.6783	3.2083	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.539	C1	C3	H7	110.420
C1	C3	H8	110.420	C1	C4	H6	109.539
C1	C4	H9	110.420	C1	C4	H10	110.420
O2	C1	C3	121.847	O2	C1	C4	121.847
C3	C1	C4	116.307	H5	C3	H7	109.622
H5	C3	H8	109.622	H6	C4	H9	109.622
H6	C4	H10	109.622	H7	C3	H8	107.184
H9	C4	H10	107.184

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: QCISD/6-311G*

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: QCISD/6-311G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)