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	hartrees
Energy at 0K	-193.236446
Energy at 298.15K	-193.242300
HF Energy	-193.236446
Nuclear repulsion energy	119.515847

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	3138	3138	6.38	66.64	0.53	0.69
2	A	3077	3077	0.00	11.51	0.75	0.86
3	A	3033	3033	7.35	320.46	0.00	0.01
4	A	1782	1782	195.11	13.09	0.56	0.72
5	A	1470	1470	30.44	11.75	0.61	0.75
6	A	1466	1466	0.01	8.38	0.75	0.86
7	A	1388	1388	19.01	1.59	0.59	0.74
8	A	1085	1085	0.01	1.80	0.15	0.27
9	A	886	886	0.00	0.18	0.75	0.86
10	A	783	783	1.93	16.18	0.11	0.19
11	A	381	381	1.73	0.63	0.63	0.77
12	A	25	25	0.00	0.20	0.75	0.86
13	B	3137	3137	11.89	52.60	0.75	0.86
14	B	3084	3084	16.97	94.81	0.75	0.86
15	B	3025	3025	0.91	2.38	0.75	0.86
16	B	1488	1488	18.87	0.02	0.75	0.86
17	B	1460	1460	0.55	1.04	0.75	0.86
18	B	1388	1388	54.17	0.08	0.75	0.86
19	B	1234	1234	71.81	5.31	0.75	0.86
20	B	1121	1121	2.57	0.17	0.75	0.86
21	B	887	887	9.48	1.60	0.75	0.86
22	B	535	535	14.26	1.21	0.75	0.86
23	B	491	491	0.58	0.33	0.75	0.86
24	B	132	132	0.08	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.184
O2	0.000	0.000	1.395
C3	0.000	1.288	-0.611
C4	0.000	-1.288	-0.611
H5	0.002	2.142	0.060
H6	-0.002	-2.142	0.060
H7	0.875	1.329	-1.263
H8	-0.878	1.331	-1.259
H9	-0.875	-1.329	-1.263
H10	0.878	-1.331	-1.259

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2102	1.5139	1.5139	2.1460	2.1460	2.1512	2.1509	2.1512	2.1509
O2	1.2102		2.3839	2.3839	2.5243	2.5243	3.0978	3.0960	3.0978	3.0960
C3	1.5139	2.3839		2.5756	1.0865	3.4952	1.0922	1.0922	2.8350	2.8368
C4	1.5139	2.3839	2.5756		3.4952	1.0865	2.8350	2.8368	1.0922	1.0922
H5	2.1460	2.5243	1.0865	3.4952		4.2848	1.7817	1.7815	3.8169	3.8169
H6	2.1460	2.5243	3.4952	1.0865	4.2848		3.8169	3.8169	1.7817	1.7815
H7	2.1512	3.0978	1.0922	2.8350	1.7817	3.8169		1.7535	3.1821	2.6593
H8	2.1509	3.0960	1.0922	2.8368	1.7815	3.8169	1.7535		2.6593	3.1887
H9	2.1512	3.0978	2.8350	1.0922	3.8169	1.7817	3.1821	2.6593		1.7535
H10	2.1509	3.0960	2.8368	1.0922	3.8169	1.7815	2.6593	3.1887	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.148	C1	C3	H7	110.219
C1	C3	H8	110.194	C1	C4	H6	110.148
C1	C4	H9	110.219	C1	C4	H10	110.194
O2	C1	C3	121.714	O2	C1	C4	121.714
C3	C1	C4	116.571	H5	C3	H7	109.724
H5	C3	H8	109.710	H6	C4	H9	109.724
H6	C4	H10	109.710	H7	C3	H8	106.786
H9	C4	H10	106.786

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

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	1.520
2	O	-1.263
3	C	-0.909
4	C	-0.909
5	H	0.446
6	H	0.446
7	H	0.167
8	H	0.168
9	H	0.167
10	H	0.168

	x	y	z
x	5.100	-0.000	0.000
y	-0.000	6.945	0.000
z	0.000	0.000	6.996

<r²>	82.012
(<r²>)^1/2	9.056

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)