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	hartrees
Energy at 0K	-193.204508
Energy at 298.15K	-193.210379
HF Energy	-193.204508
Nuclear repulsion energy	119.242775

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	3143	3037	13.29	76.58	0.58	0.74
2	A	3081	2977	0.34	14.88	0.71	0.83
3	A	3035	2933	8.63	231.14	0.01	0.02
4	A	1807	1746	171.72	7.33	0.69	0.81
5	A	1487	1437	31.41	22.58	0.68	0.81
6	A	1481	1431	1.33	22.15	0.75	0.86
7	A	1400	1353	18.59	1.94	0.64	0.78
8	A	1091	1054	0.05	3.45	0.48	0.65
9	A	892	862	0.03	1.64	0.73	0.85
10	A	780	754	1.49	12.44	0.16	0.28
11	A	378	366	1.08	0.60	0.40	0.57
12	A	29	28	0.01	0.11	0.75	0.86
13	B	3142	3036	15.72	62.13	0.75	0.86
14	B	3088	2984	31.21	108.49	0.75	0.86
15	B	3028	2926	2.91	1.39	0.75	0.86
16	B	1504	1453	23.83	0.32	0.75	0.86
17	B	1478	1429	0.75	1.59	0.75	0.86
18	B	1400	1353	65.11	3.38	0.75	0.86
19	B	1234	1193	76.56	1.31	0.75	0.86
20	B	1127	1089	3.28	0.04	0.75	0.86
21	B	887	858	9.08	2.73	0.75	0.86
22	B	535	517	14.58	2.26	0.75	0.86
23	B	491	474	0.29	1.00	0.75	0.86
24	B	136	131	0.04	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.187
O2	0.000	0.000	1.396
C3	0.000	1.291	-0.613
C4	0.000	-1.291	-0.613
H5	0.066	2.144	0.061
H6	-0.066	-2.144	0.061
H7	0.836	1.316	-1.320
H8	-0.917	1.372	-1.207
H9	-0.836	-1.316	-1.320
H10	0.917	-1.372	-1.207

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2090	1.5193	1.5193	2.1487	2.1487	2.1681	2.1602	2.1681	2.1602
O2	1.2090		2.3886	2.3886	2.5266	2.5266	3.1314	3.0821	3.1314	3.0821
C3	1.5193	2.3886		2.5825	1.0892	3.5014	1.0946	1.0951	2.8274	2.8783
C4	1.5193	2.3886	2.5825		3.5014	1.0892	2.8274	2.8783	1.0946	1.0951
H5	2.1487	2.5266	1.0892	3.5014		4.2900	1.7845	1.7806	3.8328	3.8330
H6	2.1487	2.5266	3.5014	1.0892	4.2900		3.8328	3.8330	1.7845	1.7806
H7	2.1681	3.1314	1.0946	2.8274	1.7845	3.8328		1.7571	3.1178	2.6912
H8	2.1602	3.0821	1.0951	2.8783	1.7806	3.8330	1.7571		2.6912	3.2998
H9	2.1681	3.1314	2.8274	1.0946	3.8328	1.7845	3.1178	2.6912		1.7571
H10	2.1602	3.0821	2.8783	1.0951	3.8330	1.7806	2.6912	3.2998	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.822	C1	C3	H7	111.041
C1	C3	H8	110.376	C1	C4	H6	109.822
C1	C4	H9	111.041	C1	C4	H10	110.376
O2	C1	C3	121.799	O2	C1	C4	121.799
C3	C1	C4	116.403	H5	C3	H7	109.606
H5	C3	H8	109.208	H6	C4	H9	109.606
H6	C4	H10	109.208	H7	C3	H8	106.726
H9	C4	H10	106.726

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYPultrafine/6-311G*

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	0.308
2	O	-0.289
3	C	-0.691
4	C	-0.691
5	H	0.236
6	H	0.236
7	H	0.221
8	H	0.225
9	H	0.221
10	H	0.225

	x	y	z
x	4.282	-0.008	0.000
y	-0.008	5.906	0.000
z	0.000	0.000	6.042

<r²>	82.317
(<r²>)^1/2	9.073

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)