CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
2	1	yes	CS	³A^"

State 1 (¹A₁)

Jump to S2C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-193.014374
Energy at 298.15K	-193.020280
HF Energy	-193.014374
Nuclear repulsion energy	119.902593

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/cc-pVTZ

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	3168	3045	5.45	68.58	0.59	0.74
2	A	3109	2988	0.00	10.77	0.75	0.86
3	A	3051	2933	5.28	278.01	0.00	0.01
4	A	1827	1756	182.00	8.81	0.65	0.79
5	A	1462	1405	28.53	15.58	0.65	0.79
6	A	1457	1400	0.00	13.66	0.75	0.86
7	A	1376	1323	20.74	1.78	0.74	0.85
8	A	1080	1038	0.01	2.51	0.30	0.46
9	A	875	841	0.00	0.56	0.75	0.86
10	A	803	771	1.53	12.83	0.12	0.21
11	A	378	363	1.54	0.43	0.56	0.72
12	A	38	37	0.00	0.06	0.75	0.86
13	B	3167	3044	10.18	54.79	0.75	0.86
14	B	3116	2995	14.34	97.47	0.75	0.86
15	B	3045	2927	0.69	1.02	0.75	0.86
16	B	1480	1423	21.05	0.01	0.75	0.86
17	B	1450	1394	0.53	1.33	0.75	0.86
18	B	1386	1332	82.15	0.91	0.75	0.86
19	B	1245	1196	60.54	2.31	0.75	0.86
20	B	1117	1073	3.42	0.11	0.75	0.86
21	B	887	853	6.20	1.54	0.75	0.86
22	B	537	516	15.14	1.82	0.75	0.86
23	B	489	470	0.24	0.62	0.75	0.86
24	B	137	132	0.00	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18339.9 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 17626.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/cc-pVTZ

A	B	C
0.34145	0.28730	0.16552

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.391
C3	0.000	1.280	-0.610
C4	0.000	-1.280	-0.610
H5	0.001	2.135	0.062
H6	-0.001	-2.135	0.062
H7	0.877	1.321	-1.261
H8	-0.877	1.321	-1.260
H9	-0.877	-1.321	-1.261
H10	0.877	-1.321	-1.260

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2060	1.5068	1.5068	2.1389	2.1389	2.1455	2.1457	2.1455	2.1457
O2	1.2060		2.3751	2.3751	2.5150	2.5150	3.0894	3.0894	3.0894	3.0894
C3	1.5068	2.3751		2.5609	1.0873	3.4812	1.0929	1.0929	2.8213	2.8218
C4	1.5068	2.3751	2.5609		3.4812	1.0873	2.8213	2.8218	1.0929	1.0929
H5	2.1389	2.5150	1.0873	3.4812		4.2708	1.7836	1.7837	3.8034	3.8036
H6	2.1389	2.5150	3.4812	1.0873	4.2708		3.8034	3.8036	1.7836	1.7837
H7	2.1455	3.0894	1.0929	2.8213	1.7836	3.8034		1.7538	3.1708	2.6424
H8	2.1457	3.0894	1.0929	2.8218	1.7837	3.8036	1.7538		2.6424	3.1721
H9	2.1455	3.0894	2.8213	1.0929	3.8034	1.7836	3.1708	2.6424		1.7538
H10	2.1457	3.0894	2.8218	1.0929	3.8036	1.7837	2.6424	3.1721	1.7538

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.029	C1	C3	H7	110.220
C1	C3	H8	110.234	C1	C4	H6	110.029
C1	C4	H9	110.220	C1	C4	H10	110.234
O2	C1	C3	121.816	O2	C1	C4	121.816
C3	C1	C4	116.368	H5	C3	H7	109.788
H5	C3	H8	109.803	H6	C4	H9	109.788
H6	C4	H10	109.803	H7	C3	H8	106.711
H9	C4	H10	106.711

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.197
2	O	-0.257
3	C	-0.284
4	C	-0.284
5	H	0.117
6	H	0.117
7	H	0.099
8	H	0.099
9	H	0.099
10	H	0.099

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-2.930	2.930
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.131	0.000	0.000
y	0.000	-23.626	0.000
z	0.000	0.000	-28.587

Traceless
	x	y	z
x	1.975	0.000	0.000
y	0.000	2.733	0.000
z	0.000	0.000	-4.709

Polar
3z²-r²	-9.417
x²-y²	-0.505
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.648	0.000	0.000
y	0.000	6.347	0.000
z	0.000	0.000	6.375

<r²> (average value of r²) Å²

<r²>	81.249
(<r²>)^1/2	9.014

State 2 (³A^")

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-192.895380
Energy at 298.15K	-192.901269
HF Energy	-192.895380
Nuclear repulsion energy	118.115502

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3022	8.60
2	A'	3096	2976	19.99
3	A'	2987	2871	58.74
4	A'	1493	1435	9.46
5	A'	1461	1404	8.85
6	A'	1394	1340	2.66
7	A'	1290	1239	6.23
8	A'	1092	1049	0.14
9	A'	988	949	0.08
10	A'	803	771	9.15
11	A'	378	363	1.48
12	A'	317	305	2.06
13	A'	184	177	0.52
14	A"	3143	3021	11.63
15	A"	3098	2977	3.55
16	A"	2982	2866	35.50
17	A"	1468	1411	0.10
18	A"	1449	1393	6.32
19	A"	1365	1312	0.06
20	A"	1151	1106	0.00
21	A"	960	923	0.93
22	A"	952	915	0.80
23	A"	352	338	2.85
24	A"	179	172	0.13

Unscaled Zero Point Vibrational Energy (zpe) 17861.1 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 17166.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/cc-pVTZ

A	B	C
0.34457	0.27569	0.16558

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.181	0.264	0.000
O2	-0.540	1.271	0.000
C3	0.181	-0.587	1.301
C4	0.181	-0.587	-1.301
H5	-0.836	-0.670	1.696
H6	-0.836	-0.670	-1.696
H7	0.573	-1.580	1.137
H8	0.798	-0.103	2.059
H9	0.573	-1.580	-1.137
H10	0.798	-0.103	-2.059

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2385	1.5541	1.5541	2.1865	2.1865	2.2009	2.1809	2.2009	2.1809
O2	1.2385		2.3797	2.3797	2.5943	2.5943	3.2645	2.8140	3.2645	2.8140
C3	1.5541	2.3797		2.6015	1.0939	3.1653	1.0801	1.0915	2.6611	3.4505
C4	1.5541	2.3797	2.6015		3.1653	1.0939	2.6611	3.4505	1.0801	1.0915
H5	2.1865	2.5943	1.0939	3.1653		3.3913	1.7682	1.7679	3.2919	4.1343
H6	2.1865	2.5943	3.1653	1.0939	3.3913		3.2919	4.1343	1.7682	1.7679
H7	2.2009	3.2645	1.0801	2.6611	1.7682	3.2919		1.7557	2.2736	3.5280
H8	2.1809	2.8140	1.0915	3.4505	1.7679	4.1343	1.7557		3.5280	4.1186
H9	2.2009	3.2645	2.6611	1.0801	3.2919	1.7682	2.2736	3.5280		1.7557
H10	2.1809	2.8140	3.4505	1.0915	4.1343	1.7679	3.5280	4.1186	1.7557

picture of Acetone state 2 conformation 1

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.061
2	O	-0.137
3	C	-0.268
4	C	-0.268
5	H	0.087
6	H	0.087
7	H	0.103
8	H	0.115
9	H	0.103
10	H	0.115

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.469	-1.632	0.000	1.698
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.178	0.127	0.000
y	0.127	-26.841	0.000
z	0.000	0.000	-23.076

Traceless
	x	y	z
x	-1.220	0.127	0.000
y	0.127	-2.214	0.000
z	0.000	0.000	3.434

Polar
3z²-r²	6.868
x²-y²	0.663
xy	0.127
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.366	-0.383	0.000
y	-0.383	6.212	0.000
z	0.000	0.000	6.786

<r²> (average value of r²) Å²

<r²>	81.774
(<r²>)^1/2	9.043

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

State 1 (¹A₁)

State 2 (³A^")

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

State 1 (1A1)

State 2 (3A")

All results from a given calculation for CH₃COCH₃ (Acetone)

State 1 (¹A₁)

State 2 (³A^")