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	hartrees
Energy at 0K	-191.818420
Energy at 298.15K	-191.824479
HF Energy	-191.681088
Nuclear repulsion energy	118.260160

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	3185	3185	6.52	66.36	0.62	0.77
2	A	3132	3132	0.00	7.27	0.75	0.86
3	A	3080	3080	4.18	171.36	0.01	0.03
4	A	1722	1722	62.74	1.93	0.58	0.73
5	A	1555	1555	0.00	39.81	0.75	0.86
6	A	1544	1544	33.02	40.12	0.74	0.85
7	A	1455	1455	23.89	3.07	0.65	0.79
8	A	1117	1117	0.00	5.57	0.60	0.75
9	A	952	952	0.00	3.62	0.75	0.86
10	A	758	758	0.87	12.70	0.17	0.29
11	A	383	383	0.67	0.30	0.41	0.58
12	A	94	94	0.00	0.06	0.75	0.86
13	B	3184	3184	11.26	49.34	0.75	0.86
14	B	3140	3140	16.28	96.67	0.75	0.86
15	B	3075	3075	1.03	0.07	0.75	0.86
16	B	1577	1577	26.53	0.39	0.75	0.86
17	B	1544	1544	0.86	1.06	0.75	0.86
18	B	1445	1445	44.02	7.16	0.75	0.86
19	B	1232	1232	95.30	0.01	0.75	0.86
20	B	1168	1168	5.76	0.02	0.75	0.86
21	B	908	908	11.42	3.54	0.75	0.86
22	B	511	511	12.23	2.30	0.75	0.86
23	B	508	508	0.01	1.38	0.75	0.86
24	B	160	160	0.40	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.193
O2	0.000	0.000	1.432
C3	0.000	1.284	-0.632
C4	0.000	-1.284	-0.632
H5	0.000	2.144	0.038
H6	-0.000	-2.144	0.038
H7	0.884	1.316	-1.277
H8	-0.885	1.317	-1.276
H9	-0.884	-1.316	-1.277
H10	0.885	-1.317	-1.276

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2392	1.5260	1.5260	2.1495	2.1495	2.1620	2.1619	2.1620	2.1619
O2	1.2392		2.4308	2.4308	2.5574	2.5574	3.1388	3.1384	3.1388	3.1384
C3	1.5260	2.4308		2.5678	1.0901	3.4926	1.0948	1.0948	2.8210	2.8214
C4	1.5260	2.4308	2.5678		3.4926	1.0901	2.8210	2.8214	1.0948	1.0948
H5	2.1495	2.5574	1.0901	3.4926		4.2878	1.7872	1.7871	3.8057	3.8057
H6	2.1495	2.5574	3.4926	1.0901	4.2878		3.8057	3.8057	1.7872	1.7871
H7	2.1620	3.1388	1.0948	2.8210	1.7872	3.8057		1.7690	3.1713	2.6329
H8	2.1619	3.1384	1.0948	2.8214	1.7871	3.8057	1.7690		2.6329	3.1727
H9	2.1620	3.1388	2.8210	1.0948	3.8057	1.7872	3.1713	2.6329		1.7690
H10	2.1619	3.1384	2.8214	1.0948	3.8057	1.7871	2.6329	3.1727	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.368	C1	C3	H7	110.073
C1	C3	H8	110.064	C1	C4	H6	109.368
C1	C4	H9	110.073	C1	C4	H10	110.064
O2	C1	C3	122.720	O2	C1	C4	122.720
C3	C1	C4	114.561	H5	C3	H7	109.770
H5	C3	H8	109.761	H6	C4	H9	109.770
H6	C4	H10	109.761	H7	C3	H8	107.786
H9	C4	H10	107.786

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)