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	hartrees
Energy at 0K	-193.012185
Energy at 298.15K	-193.018139
HF Energy	-193.012185
Nuclear repulsion energy	119.804434

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	3174	3047	5.61	71.04	0.60	0.75
2	A	3117	2992	1.07	20.21	0.66	0.79
3	A	3055	2933	4.60	281.94	0.01	0.01
4	A	1825	1752	193.64	10.17	0.56	0.72
5	A	1468	1409	20.19	15.73	0.68	0.81
6	A	1460	1402	9.06	16.13	0.74	0.85
7	A	1383	1328	22.56	1.89	0.73	0.85
8	A	1082	1039	0.00	2.90	0.47	0.64
9	A	879	844	0.12	1.76	0.64	0.78
10	A	800	769	1.56	12.43	0.14	0.24
11	A	381	366	1.41	0.37	0.54	0.70
12	A	71	68	0.03	0.28	0.75	0.86
13	B	3173	3046	9.81	52.47	0.75	0.86
14	B	3122	2998	14.02	87.32	0.75	0.86
15	B	3049	2928	0.65	1.10	0.75	0.86
16	B	1484	1424	25.53	0.40	0.75	0.86
17	B	1457	1399	1.11	2.02	0.75	0.86
18	B	1390	1335	84.89	1.21	0.75	0.86
19	B	1246	1196	67.06	1.56	0.75	0.86
20	B	1117	1073	3.86	0.14	0.75	0.86
21	B	894	858	6.13	2.66	0.75	0.86
22	B	542	521	13.43	2.03	0.75	0.86
23	B	491	472	0.55	0.97	0.75	0.86
24	B	125	120	0.04	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.392
C3	0.000	1.281	-0.611
C4	0.000	-1.281	-0.611
H5	0.157	2.132	0.050
H6	-0.157	-2.132	0.050
H7	0.769	1.259	-1.387
H8	-0.962	1.394	-1.120
H9	-0.769	-1.259	-1.387
H10	0.962	-1.394	-1.120

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2071	1.5078	1.5078	2.1420	2.1420	2.1561	2.1376	2.1561	2.1376
O2	1.2071		2.3772	2.3772	2.5242	2.5242	3.1466	3.0291	3.1466	3.0291
C3	1.5078	2.3772		2.5619	1.0885	3.4797	1.0931	1.0945	2.7654	2.8876
C4	1.5078	2.3772	2.5619		3.4797	1.0885	2.7654	2.8876	1.0931	1.0945
H5	2.1420	2.5242	1.0885	3.4797		4.2754	1.7889	1.7793	3.7978	3.8005
H6	2.1420	2.5242	3.4797	1.0885	4.2754		3.7978	3.8005	1.7889	1.7793
H7	2.1561	3.1466	1.0931	2.7654	1.7889	3.7978		1.7569	2.9509	2.6734
H8	2.1376	3.0291	1.0945	2.8876	1.7793	3.8005	1.7569		2.6734	3.3871
H9	2.1561	3.1466	2.7654	1.0931	3.7978	1.7889	2.9509	2.6734		1.7569
H10	2.1376	3.0291	2.8876	1.0945	3.8005	1.7793	2.6734	3.3871	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.133	C1	C3	H7	110.978
C1	C3	H8	109.433	C1	C4	H6	110.133
C1	C4	H9	110.978	C1	C4	H10	109.433
O2	C1	C3	121.838	O2	C1	C4	121.838
C3	C1	C4	116.324	H5	C3	H7	110.172
H5	C3	H8	109.192	H6	C4	H9	110.172
H6	C4	H10	109.192	H7	C3	H8	106.860
H9	C4	H10	106.860

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HSEh1PBE/TZVP

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	0.151
2	O	-0.266
3	C	-0.364
4	C	-0.364
5	H	0.154
6	H	0.154
7	H	0.128
8	H	0.140
9	H	0.128
10	H	0.140

	x	y	z
x	4.610	-0.027	0.000
y	-0.027	6.076	0.000
z	0.000	0.000	6.497

<r²>	81.461
(<r²>)^1/2	9.026

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)