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	hartrees
Energy at 0K	-192.994081
Energy at 298.15K	-192.999983
HF Energy	-192.793711
Nuclear repulsion energy	119.271801

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	3176	3176	11.61	72.01	0.62	0.76
2	A	3119	3119	0.30	13.46	0.73	0.84
3	A	3063	3063	7.83	227.09	0.01	0.02
4	A	1791	1791	144.94	6.93	0.71	0.83
5	A	1504	1504	31.92	22.70	0.69	0.81
6	A	1497	1497	1.43	21.74	0.75	0.86
7	A	1416	1416	17.11	1.87	0.49	0.66
8	A	1101	1101	0.06	3.68	0.48	0.65
9	A	902	902	0.03	1.78	0.73	0.85
10	A	792	792	1.31	13.01	0.15	0.27
11	A	380	380	0.92	0.54	0.44	0.61
12	A	32	32	0.01	0.10	0.75	0.86
13	B	3175	3175	13.39	59.08	0.75	0.86
14	B	3126	3126	28.30	104.81	0.75	0.86
15	B	3057	3057	3.22	0.61	0.75	0.86
16	B	1520	1520	24.23	0.34	0.75	0.86
17	B	1496	1496	0.94	1.37	0.75	0.86
18	B	1418	1418	68.09	2.67	0.75	0.86
19	B	1252	1252	69.38	1.39	0.75	0.86
20	B	1137	1137	2.63	0.04	0.75	0.86
21	B	901	901	7.38	3.04	0.75	0.86
22	B	537	537	14.88	2.34	0.75	0.86
23	B	491	491	0.33	1.03	0.75	0.86
24	B	139	139	0.02	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.186
O2	0.000	0.000	1.398
C3	0.000	1.289	-0.615
C4	0.000	-1.289	-0.615
H5	0.070	2.140	0.061
H6	-0.070	-2.140	0.061
H7	0.834	1.310	-1.321
H8	-0.918	1.369	-1.203
H9	-0.834	-1.310	-1.321
H10	0.918	-1.369	-1.203

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2126	1.5174	1.5174	2.1445	2.1445	2.1634	2.1555	2.1634	2.1555
O2	1.2126		2.3904	2.3904	2.5244	2.5244	3.1312	3.0799	3.1312	3.0799
C3	1.5174	2.3904		2.5785	1.0880	3.4954	1.0930	1.0935	2.8193	2.8731
C4	1.5174	2.3904	2.5785		3.4954	1.0880	2.8193	2.8731	1.0930	1.0935
H5	2.1445	2.5244	1.0880	3.4954		4.2816	1.7836	1.7796	3.8239	3.8245
H6	2.1445	2.5244	3.4954	1.0880	4.2816		3.8239	3.8245	1.7836	1.7796
H7	2.1634	3.1312	1.0930	2.8193	1.7836	3.8239		1.7568	3.1052	2.6823
H8	2.1555	3.0799	1.0935	2.8731	1.7796	3.8245	1.7568		2.6823	3.2962
H9	2.1634	3.1312	2.8193	1.0930	3.8239	1.7836	3.1052	2.6823		1.7568
H10	2.1555	3.0799	2.8731	1.0935	3.8245	1.7796	2.6823	3.2962	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.687	C1	C3	H7	110.893
C1	C3	H8	110.233	C1	C4	H6	109.687
C1	C4	H9	110.893	C1	C4	H10	110.233
O2	C1	C3	121.829	O2	C1	C4	121.829
C3	C1	C4	116.342	H5	C3	H7	109.724
H5	C3	H8	109.328	H6	C4	H9	109.724
H6	C4	H10	109.328	H7	C3	H8	106.926
H9	C4	H10	106.926

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP/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	0.309
2	O	-0.288
3	C	-0.708
4	C	-0.708
5	H	0.240
6	H	0.240
7	H	0.226
8	H	0.230
9	H	0.226
10	H	0.230

	x	y	z
x	4.241	-0.008	0.000
y	-0.008	5.776	0.000
z	0.000	0.000	5.989

<r²>	82.269
(<r²>)^1/2	9.070

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)