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	hartrees
Energy at 0K	-193.065367
Energy at 298.15K	-193.071235
HF Energy	-193.065367
Nuclear repulsion energy	118.586924

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	3109	3109	10.53	70.38	0.57	0.72
2	A	3042	3042	1.11	20.46	0.67	0.80
3	A	2981	2981	10.40	341.92	0.00	0.01
4	A	1723	1723	183.76	13.55	0.60	0.75
5	A	1416	1416	20.53	11.01	0.60	0.75
6	A	1409	1409	6.98	9.88	0.72	0.84
7	A	1331	1331	18.67	1.98	0.56	0.72
8	A	1048	1048	0.01	1.85	0.11	0.20
9	A	845	845	0.05	0.48	0.18	0.30
10	A	770	770	2.22	16.34	0.11	0.19
11	A	379	379	1.67	0.80	0.59	0.74
12	A	61	61	0.01	0.32	0.75	0.86
13	B	3108	3108	16.72	56.13	0.75	0.86
14	B	3048	3048	24.24	94.38	0.75	0.86
15	B	2974	2974	2.83	3.86	0.75	0.86
16	B	1435	1435	16.60	0.09	0.75	0.86
17	B	1405	1405	0.27	1.42	0.75	0.86
18	B	1334	1334	60.66	0.06	0.75	0.86
19	B	1200	1200	66.27	7.11	0.75	0.86
20	B	1069	1069	1.95	0.19	0.75	0.86
21	B	862	862	10.41	1.82	0.75	0.86
22	B	519	519	12.56	1.13	0.75	0.86
23	B	477	477	0.38	0.34	0.75	0.86
24	B	133	133	0.06	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	1.409
C3	0.000	1.292	-0.617
C4	0.000	-1.292	-0.617
H5	0.126	2.155	0.050
H6	-0.126	-2.155	0.050
H7	0.798	1.277	-1.379
H8	-0.957	1.384	-1.162
H9	-0.798	-1.277	-1.379
H10	0.957	-1.384	-1.162

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2240	1.5213	1.5213	2.1633	2.1633	2.1715	2.1556	2.1715	2.1556
O2	1.2240		2.4036	2.4036	2.5515	2.5515	3.1691	3.0730	3.1691	3.0730
C3	1.5213	2.4036		2.5847	1.0979	3.5139	1.1036	1.1047	2.7962	2.8941
C4	1.5213	2.4036	2.5847		3.5139	1.0979	2.7962	2.8941	1.1036	1.1047
H5	2.1633	2.5515	1.0979	3.5139		4.3181	1.8069	1.7987	3.8310	3.8323
H6	2.1633	2.5515	3.5139	1.0979	4.3181		3.8310	3.8323	1.8069	1.7987
H7	2.1715	3.1691	1.1036	2.7962	1.8069	3.8310		1.7714	3.0118	2.6746
H8	2.1556	3.0730	1.1047	2.8941	1.7987	3.8323	1.7714		2.6746	3.3651
H9	2.1715	3.1691	2.7962	1.1036	3.8310	1.8069	3.0118	2.6746		1.7714
H10	2.1556	3.0730	2.8941	1.1047	3.8323	1.7987	2.6746	3.3651	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.324	C1	C3	H7	110.629
C1	C3	H8	109.318	C1	C4	H6	110.324
C1	C4	H9	110.629	C1	C4	H10	109.318
O2	C1	C3	121.840	O2	C1	C4	121.840
C3	C1	C4	116.321	H5	C3	H7	110.324
H5	C3	H8	109.493	H6	C4	H9	110.324
H6	C4	H10	109.493	H7	C3	H8	106.675
H9	C4	H10	106.675

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B97D3/aug-cc-pVDZ

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	0.152
2	O	-0.538
3	C	0.613
4	C	0.613
5	H	-0.238
6	H	-0.238
7	H	-0.105
8	H	-0.076
9	H	-0.105
10	H	-0.076

	x	y	z
x	5.238	-0.029	0.000
y	-0.029	7.335	0.000
z	0.000	0.000	7.335

<r²>	82.897
(<r²>)^1/2	9.105

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)