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	hartrees
Energy at 0K	-192.995349
Energy at 298.15K	-193.001299
HF Energy	-192.995349
Nuclear repulsion energy	119.792306

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	3176	3047	5.38	70.41	0.61	0.75
2	A	3119	2993	1.03	20.08	0.66	0.79
3	A	3056	2933	4.38	280.68	0.01	0.01
4	A	1828	1755	193.17	10.14	0.56	0.72
5	A	1467	1408	20.20	15.79	0.68	0.81
6	A	1459	1400	8.98	16.17	0.74	0.85
7	A	1382	1326	22.44	1.86	0.73	0.85
8	A	1082	1038	0.01	2.90	0.47	0.64
9	A	878	842	0.12	1.78	0.64	0.78
10	A	801	769	1.53	12.32	0.14	0.24
11	A	380	365	1.43	0.37	0.54	0.70
12	A	70	67	0.03	0.28	0.75	0.86
13	B	3175	3046	9.49	52.10	0.75	0.86
14	B	3125	2998	13.48	86.71	0.75	0.86
15	B	3051	2927	0.60	1.04	0.75	0.86
16	B	1483	1423	25.62	0.41	0.75	0.86
17	B	1456	1398	1.09	2.02	0.75	0.86
18	B	1390	1333	86.58	1.20	0.75	0.86
19	B	1246	1196	65.95	1.54	0.75	0.86
20	B	1117	1072	3.94	0.13	0.75	0.86
21	B	894	858	5.83	2.64	0.75	0.86
22	B	542	520	13.39	2.01	0.75	0.86
23	B	491	471	0.52	0.98	0.75	0.86
24	B	124	119	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	0.158	2.132	0.050
H6	-0.158	-2.132	0.050
H7	0.769	1.259	-1.388
H8	-0.963	1.394	-1.119
H9	-0.769	-1.259	-1.388
H10	0.963	-1.394	-1.119

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2071	1.5080	1.5080	2.1422	2.1422	2.1564	2.1379	2.1564	2.1379
O2	1.2071		2.3773	2.3773	2.5242	2.5242	3.1470	3.0292	3.1470	3.0292
C3	1.5080	2.3773		2.5623	1.0887	3.4802	1.0933	1.0947	2.7658	2.8882
C4	1.5080	2.3773	2.5623		3.4802	1.0887	2.7658	2.8882	1.0933	1.0947
H5	2.1422	2.5242	1.0887	3.4802		4.2758	1.7894	1.7797	3.7983	3.8010
H6	2.1422	2.5242	3.4802	1.0887	4.2758		3.7983	3.8010	1.7894	1.7797
H7	2.1564	3.1470	1.0933	2.7658	1.7894	3.7983		1.7574	2.9510	2.6739
H8	2.1379	3.0292	1.0947	2.8882	1.7797	3.8010	1.7574		2.6739	3.3882
H9	2.1564	3.1470	2.7658	1.0933	3.7983	1.7894	2.9510	2.6739		1.7574
H10	2.1379	3.0292	2.8882	1.0947	3.8010	1.7797	2.6739	3.3882	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.119	C1	C3	H7	110.976
C1	C3	H8	109.424	C1	C4	H6	110.119
C1	C4	H9	110.976	C1	C4	H10	109.424
O2	C1	C3	121.835	O2	C1	C4	121.835
C3	C1	C4	116.330	H5	C3	H7	110.178
H5	C3	H8	109.196	H6	C4	H9	110.178
H6	C4	H10	109.196	H7	C3	H8	106.877
H9	C4	H10	106.877

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBE1PBE/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	0.143
2	O	-0.261
3	C	-0.356
4	C	-0.356
5	H	0.152
6	H	0.152
7	H	0.126
8	H	0.138
9	H	0.126
10	H	0.138

	x	y	z
x	4.602	-0.026	0.000
y	-0.026	6.063	0.000
z	0.000	0.000	6.485

<r²>	81.460
(<r²>)^1/2	9.026

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)