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	hartrees
Energy at 0K	-193.111564
Energy at 298.15K	-193.117453
HF Energy	-193.111564
Nuclear repulsion energy	119.907693

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	3182	3055	8.09	73.17	0.62	0.76
2	A	3124	2999	0.34	14.59	0.72	0.84
3	A	3062	2940	5.42	250.24	0.01	0.01
4	A	1844	1770	184.11	7.83	0.67	0.80
5	A	1469	1410	25.09	20.10	0.68	0.81
6	A	1463	1405	3.46	19.34	0.75	0.85
7	A	1377	1322	19.58	1.92	0.66	0.79
8	A	1079	1036	0.00	2.99	0.47	0.64
9	A	874	839	0.04	1.37	0.69	0.82
10	A	800	768	1.24	12.11	0.15	0.26
11	A	371	356	1.11	0.45	0.45	0.62
12	A	39	37	0.01	0.10	0.75	0.86
13	B	3181	3054	11.01	59.01	0.75	0.86
14	B	3130	3005	20.09	102.57	0.75	0.86
15	B	3056	2934	1.55	0.76	0.75	0.86
16	B	1486	1427	23.73	0.33	0.75	0.86
17	B	1458	1400	0.73	1.53	0.75	0.86
18	B	1389	1333	87.31	2.26	0.75	0.86
19	B	1244	1195	63.72	1.88	0.75	0.86
20	B	1115	1071	3.57	0.08	0.75	0.86
21	B	888	852	5.54	2.28	0.75	0.86
22	B	535	514	15.79	2.13	0.75	0.86
23	B	487	468	0.24	0.91	0.75	0.86
24	B	135	130	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.389
C3	0.000	1.282	-0.610
C4	0.000	-1.282	-0.610
H5	0.083	2.131	0.064
H6	-0.083	-2.131	0.064
H7	0.822	1.293	-1.327
H8	-0.925	1.363	-1.185
H9	-0.822	-1.293	-1.327
H10	0.925	-1.363	-1.185

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2044	1.5085	1.5085	2.1358	2.1358	2.1527	2.1424	2.1527	2.1424
O2	1.2044		2.3748	2.3748	2.5106	2.5106	3.1187	3.0561	3.1187	3.0561
C3	1.5085	2.3748		2.5647	1.0864	3.4799	1.0915	1.0922	2.7970	2.8609
C4	1.5085	2.3748	2.5647		3.4799	1.0864	2.7970	2.8609	1.0915	1.0922
H5	2.1358	2.5106	1.0864	3.4799		4.2647	1.7841	1.7790	3.8048	3.8046
H6	2.1358	2.5106	3.4799	1.0864	4.2647		3.8048	3.8046	1.7841	1.7790
H7	2.1527	3.1187	1.0915	2.7970	1.7841	3.8048		1.7543	3.0647	2.6619
H8	2.1424	3.0561	1.0922	2.8609	1.7790	3.8046	1.7543		2.6619	3.2945
H9	2.1527	3.1187	2.7970	1.0915	3.8048	1.7841	3.0647	2.6619		1.7543
H10	2.1424	3.0561	2.8609	1.0922	3.8046	1.7790	2.6619	3.2945	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.716	C1	C3	H7	110.762
C1	C3	H8	109.901	C1	C4	H6	109.716
C1	C4	H9	110.762	C1	C4	H10	109.901
O2	C1	C3	121.779	O2	C1	C4	121.779
C3	C1	C4	116.441	H5	C3	H7	110.012
H5	C3	H8	109.493	H6	C4	H9	110.012
H6	C4	H10	109.493	H7	C3	H8	106.912
H9	C4	H10	106.912

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B1B95/6-311G**

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	0.180
2	O	-0.295
3	C	-0.370
4	C	-0.370
5	H	0.150
6	H	0.150
7	H	0.136
8	H	0.142
9	H	0.136
10	H	0.142

	x	y	z
x	4.299	-0.009	0.000
y	-0.009	5.884	0.000
z	0.000	0.000	6.024

<r²>	81.245
(<r²>)^1/2	9.014

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)