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	hartrees
Energy at 0K	-193.074618
Energy at 298.15K	-193.080486
HF Energy	-193.074618
Nuclear repulsion energy	119.626024

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	3199	3060	5.07	71.58	0.62	0.76
2	A	3140	3004	0.45	14.94	0.71	0.83
3	A	3073	2940	6.04	269.73	0.01	0.01
4	A	1835	1756	205.39	12.33	0.59	0.74
5	A	1473	1409	24.03	18.13	0.68	0.81
6	A	1467	1403	6.48	15.87	0.74	0.85
7	A	1387	1327	20.79	1.70	0.60	0.75
8	A	1080	1033	0.03	2.81	0.40	0.58
9	A	879	841	0.06	1.40	0.70	0.82
10	A	805	771	1.24	13.89	0.15	0.26
11	A	375	359	1.44	0.48	0.66	0.79
12	A	40	38	0.01	0.27	0.74	0.85
13	B	3198	3060	9.08	56.17	0.75	0.86
14	B	3146	3009	14.45	99.95	0.75	0.86
15	B	3068	2935	1.53	1.68	0.75	0.86
16	B	1490	1426	26.08	0.20	0.75	0.86
17	B	1461	1398	0.74	1.45	0.75	0.86
18	B	1398	1337	83.87	0.85	0.75	0.86
19	B	1250	1195	61.72	4.05	0.75	0.86
20	B	1116	1067	3.15	0.05	0.75	0.86
21	B	894	855	4.16	2.99	0.75	0.86
22	B	532	509	14.47	1.32	0.75	0.86
23	B	487	466	0.45	0.65	0.75	0.86
24	B	124	119	0.01	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.181
O2	0.000	0.000	1.394
C3	0.000	1.284	-0.610
C4	0.000	-1.284	-0.610
H5	0.094	2.136	0.061
H6	-0.094	-2.136	0.061
H7	0.816	1.290	-1.338
H8	-0.931	1.370	-1.178
H9	-0.816	-1.290	-1.338
H10	0.931	-1.370	-1.178

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2131	1.5084	1.5084	2.1410	2.1410	2.1531	2.1420	2.1531	2.1420
O2	1.2131		2.3803	2.3803	2.5191	2.5191	3.1290	3.0586	3.1290	3.0586
C3	1.5084	2.3803		2.5688	1.0881	3.4865	1.0930	1.0938	2.7971	2.8693
C4	1.5084	2.3803	2.5688		3.4865	1.0881	2.7971	2.8693	1.0930	1.0938
H5	2.1410	2.5191	1.0881	3.4865		4.2753	1.7865	1.7809	3.8106	3.8108
H6	2.1410	2.5191	3.4865	1.0881	4.2753		3.8106	3.8108	1.7865	1.7809
H7	2.1531	3.1290	1.0930	2.7971	1.7865	3.8106		1.7563	3.0534	2.6673
H8	2.1420	3.0586	1.0938	2.8693	1.7809	3.8108	1.7563		2.6673	3.3125
H9	2.1531	3.1290	2.7971	1.0930	3.8106	1.7865	3.0534	2.6673		1.7563
H10	2.1420	3.0586	2.8693	1.0938	3.8108	1.7809	2.6673	3.3125	1.7563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.036	C1	C3	H7	110.705
C1	C3	H8	109.778	C1	C4	H6	110.036
C1	C4	H9	110.705	C1	C4	H10	109.778
O2	C1	C3	121.627	O2	C1	C4	121.627
C3	C1	C4	116.746	H5	C3	H7	109.984
H5	C3	H8	109.419	H6	C4	H9	109.984
H6	C4	H10	109.419	H7	C3	H8	106.860
H9	C4	H10	106.860

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B1B95/6-31+G**

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	0.369
2	O	-0.411
3	C	-0.523
4	C	-0.523
5	H	0.194
6	H	0.194
7	H	0.172
8	H	0.178
9	H	0.172
10	H	0.178

	x	y	z
x	4.542	-0.020	0.000
y	-0.020	6.086	0.000
z	0.000	0.000	6.621

<r²>	81.676
(<r²>)^1/2	9.037

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)