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	hartrees
Energy at 0K	-35.654195
Energy at 298.15K	-35.660283
HF Energy	-35.654195
Nuclear repulsion energy	66.983637

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	3342	3001	29.78	80.03	0.59	0.74
2	A	3287	2952	0.00	6.04	0.75	0.86
3	A	3233	2903	22.09	279.26	0.02	0.04
4	A	1996	1792	285.11	11.52	0.60	0.75
5	A	1598	1435	0.45	25.83	0.75	0.86
6	A	1597	1435	24.47	22.67	0.74	0.85
7	A	1530	1374	5.20	5.48	0.20	0.33
8	A	1177	1057	0.70	7.59	0.72	0.84
9	A	968	870	0.00	8.74	0.75	0.86
10	A	848	762	0.00	16.12	0.17	0.29
11	A	391	351	1.18	0.38	0.58	0.73
12	A	56	51	0.00	0.12	0.75	0.86
13	B	3339	2999	27.44	52.90	0.75	0.86
14	B	3296	2960	78.00	108.08	0.75	0.86
15	B	3226	2897	11.39	0.71	0.75	0.86
16	B	1617	1452	21.68	0.68	0.75	0.86
17	B	1591	1428	0.22	0.58	0.75	0.86
18	B	1550	1392	43.20	0.35	0.75	0.86
19	B	1343	1206	70.44	1.15	0.75	0.86
20	B	1223	1098	2.17	0.12	0.75	0.86
21	B	975	875	2.80	6.16	0.75	0.86
22	B	561	504	23.85	1.83	0.75	0.86
23	B	525	471	3.44	1.00	0.75	0.86
24	B	145	130	0.27	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.191
O2	0.000	0.000	1.396
C3	0.000	1.299	-0.615
C4	0.000	-1.299	-0.615
H5	-0.001	2.153	0.058
H6	0.001	-2.153	0.058
H7	0.881	1.337	-1.259
H8	-0.880	1.337	-1.261
H9	-0.881	-1.337	-1.259
H10	0.880	-1.337	-1.261

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2048	1.5287	1.5287	2.1567	2.1567	2.1602	2.1603	2.1602	2.1603
O2	1.2048		2.3939	2.3939	2.5345	2.5345	3.1004	3.1008	3.1004	3.1008
C3	1.5287	2.3939		2.5980	1.0869	3.5166	1.0918	1.0918	2.8530	2.8525
C4	1.5287	2.3939	2.5980		3.5166	1.0869	2.8530	2.8525	1.0918	1.0918
H5	2.1567	2.5345	1.0869	3.5166		4.3052	1.7822	1.7823	3.8324	3.8324
H6	2.1567	2.5345	3.5166	1.0869	4.3052		3.8324	3.8324	1.7822	1.7823
H7	2.1602	3.1004	1.0918	2.8530	1.7822	3.8324		1.7606	3.2021	2.6737
H8	2.1603	3.1008	1.0918	2.8525	1.7823	3.8324	1.7606		2.6737	3.2005
H9	2.1602	3.1004	2.8530	1.0918	3.8324	1.7822	3.2021	2.6737		1.7606
H10	2.1603	3.1008	2.8525	1.0918	3.8324	1.7823	2.6737	3.2005	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.933	C1	C3	H7	109.922
C1	C3	H8	109.929	C1	C4	H6	109.933
C1	C4	H9	109.922	C1	C4	H10	109.929
O2	C1	C3	121.819	O2	C1	C4	121.819
C3	C1	C4	116.363	H5	C3	H7	109.775
H5	C3	H8	109.778	H6	C4	H9	109.775
H6	C4	H10	109.778	H7	C3	H8	107.468
H9	C4	H10	107.468

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HF/CEP-31G*

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	-0.040
2	O	-0.196
3	C	-0.264
4	C	-0.264
5	H	0.166
6	H	0.166
7	H	0.108
8	H	0.108
9	H	0.108
10	H	0.108

<r²>	70.252
(<r²>)^1/2	8.382

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)