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	hartrees
Energy at 0K	-193.015311
Energy at 298.15K	-193.021214
HF Energy	-192.793732
Nuclear repulsion energy	119.303413

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	3177	3177	11.51	71.94	0.62	0.76
2	A	3120	3120	0.28	13.29	0.73	0.84
3	A	3064	3064	7.78	226.99	0.01	0.02
4	A	1792	1792	145.00	6.93	0.71	0.83
5	A	1504	1504	32.01	22.70	0.68	0.81
6	A	1497	1497	1.36	21.73	0.75	0.86
7	A	1417	1417	17.28	1.87	0.50	0.66
8	A	1101	1101	0.06	3.67	0.48	0.65
9	A	902	902	0.03	1.77	0.73	0.85
10	A	793	793	1.30	12.95	0.15	0.26
11	A	380	380	0.92	0.54	0.44	0.61
12	A	31	31	0.01	0.10	0.75	0.86
13	B	3176	3176	13.32	59.00	0.75	0.86
14	B	3126	3126	28.11	104.89	0.75	0.86
15	B	3058	3058	3.18	0.61	0.75	0.86
16	B	1520	1520	24.36	0.33	0.75	0.86
17	B	1496	1496	0.94	1.36	0.75	0.86
18	B	1419	1419	68.75	2.68	0.75	0.86
19	B	1252	1252	69.05	1.39	0.75	0.86
20	B	1137	1137	2.67	0.04	0.75	0.86
21	B	902	902	7.28	3.02	0.75	0.86
22	B	537	537	14.89	2.33	0.75	0.86
23	B	491	491	0.32	1.03	0.75	0.86
24	B	139	139	0.02	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.186
O2	0.000	0.000	1.398
C3	0.000	1.289	-0.614
C4	0.000	-1.289	-0.614
H5	0.067	2.139	0.061
H6	-0.067	-2.139	0.061
H7	0.835	1.310	-1.319
H8	-0.916	1.367	-1.205
H9	-0.835	-1.310	-1.319
H10	0.916	-1.367	-1.205

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2124	1.5168	1.5168	2.1439	2.1439	2.1627	2.1551	2.1627	2.1551
O2	1.2124		2.3897	2.3897	2.5238	2.5238	3.1296	3.0802	3.1296	3.0802
C3	1.5168	2.3897		2.5774	1.0879	3.4944	1.0929	1.0934	2.8192	2.8711
C4	1.5168	2.3897	2.5774		3.4944	1.0879	2.8192	2.8711	1.0929	1.0934
H5	2.1439	2.5238	1.0879	3.4944		4.2806	1.7832	1.7794	3.8229	3.8235
H6	2.1439	2.5238	3.4944	1.0879	4.2806		3.8229	3.8235	1.7832	1.7794
H7	2.1627	3.1296	1.0929	2.8192	1.7832	3.8229		1.7565	3.1077	2.6809
H8	2.1551	3.0802	1.0934	2.8711	1.7794	3.8235	1.7565		2.6809	3.2918
H9	2.1627	3.1296	2.8192	1.0929	3.8229	1.7832	3.1077	2.6809		1.7565
H10	2.1551	3.0802	2.8711	1.0934	3.8235	1.7794	2.6809	3.2918	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.695	C1	C3	H7	110.886
C1	C3	H8	110.249	C1	C4	H6	109.695
C1	C4	H9	110.886	C1	C4	H10	110.249
O2	C1	C3	121.832	O2	C1	C4	121.832
C3	C1	C4	116.336	H5	C3	H7	109.712
H5	C3	H8	109.330	H6	C4	H9	109.712
H6	C4	H10	109.330	H7	C3	H8	106.919
H9	C4	H10	106.919

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)