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	hartrees
Energy at 0K	-193.230738
Energy at 298.15K	-193.236662
HF Energy	-193.230738
Nuclear repulsion energy	119.394942

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	3145	3030	7.51	74.01	0.56	0.72
2	A	3084	2971	1.03	18.42	0.62	0.77
3	A	3036	2925	6.40	277.58	0.01	0.02
4	A	1789	1724	185.74	9.73	0.59	0.74
5	A	1475	1421	21.70	16.44	0.68	0.81
6	A	1468	1414	7.18	16.97	0.74	0.85
7	A	1392	1341	20.57	2.11	0.73	0.84
8	A	1087	1047	0.03	3.14	0.49	0.66
9	A	887	855	0.10	1.79	0.71	0.83
10	A	781	752	1.74	13.58	0.14	0.25
11	A	382	368	1.35	0.49	0.51	0.67
12	A	57	55	0.01	0.25	0.75	0.86
13	B	3144	3029	12.25	54.83	0.75	0.86
14	B	3090	2977	19.65	93.27	0.75	0.86
15	B	3029	2918	1.21	1.62	0.75	0.86
16	B	1490	1436	23.17	0.29	0.75	0.86
17	B	1465	1412	1.08	1.88	0.75	0.86
18	B	1392	1341	59.19	1.57	0.75	0.86
19	B	1235	1189	79.37	1.33	0.75	0.86
20	B	1120	1079	2.75	0.11	0.75	0.86
21	B	890	857	9.76	2.99	0.75	0.86
22	B	540	521	13.27	2.15	0.75	0.86
23	B	491	473	0.68	0.97	0.75	0.86
24	B	125	120	0.03	0.01	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	1.289	-0.612
C4	0.000	-1.289	-0.612
H5	0.130	2.139	0.054
H6	-0.130	-2.139	0.054
H7	0.790	1.281	-1.367
H8	-0.949	1.392	-1.147
H9	-0.790	-1.281	-1.367
H10	0.949	-1.392	-1.147

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2108	1.5156	1.5156	2.1474	2.1474	2.1621	2.1473	2.1621	2.1473
O2	1.2108		2.3859	2.3859	2.5285	2.5285	3.1462	3.0497	3.1462	3.0497
C3	1.5156	2.3859		2.5784	1.0880	3.4952	1.0930	1.0941	2.7933	2.8940
C4	1.5156	2.3859	2.5784		3.4952	1.0880	2.7933	2.8940	1.0930	1.0941
H5	2.1474	2.5285	1.0880	3.4952		4.2869	1.7866	1.7792	3.8170	3.8189
H6	2.1474	2.5285	3.4952	1.0880	4.2869		3.8170	3.8189	1.7866	1.7792
H7	2.1621	3.1462	1.0930	2.7933	1.7866	3.8170		1.7568	3.0109	2.6872
H8	2.1473	3.0497	1.0941	2.8940	1.7792	3.8189	1.7568		2.6872	3.3696
H9	2.1621	3.1462	2.7933	1.0930	3.8170	1.7866	3.0109	2.6872		1.7568
H10	2.1473	3.0497	2.8940	1.0941	3.8189	1.7792	2.6872	3.3696	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.050	C1	C3	H7	110.921
C1	C3	H8	109.679	C1	C4	H6	110.050
C1	C4	H9	110.921	C1	C4	H10	109.679
O2	C1	C3	121.718	O2	C1	C4	121.718
C3	C1	C4	116.564	H5	C3	H7	110.004
H5	C3	H8	109.241	H6	C4	H9	110.004
H6	C4	H10	109.241	H7	C3	H8	106.882
H9	C4	H10	106.882

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYPultrafine/TZVP

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	0.170
2	O	-0.274
3	C	-0.348
4	C	-0.348
5	H	0.147
6	H	0.147
7	H	0.121
8	H	0.132
9	H	0.121
10	H	0.132

	x	y	z
x	4.665	-0.022	0.000
y	-0.022	6.175	0.000
z	0.000	0.000	6.567

<r²>	82.169
(<r²>)^1/2	9.065

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)