CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A
2	1	yes	CS	³A^"

State 1 (¹A₁) , Conformer 1 (C2V)

Jump to S1C2 S2C1 S2C2

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-193.164288
Energy at 298.15K	-193.170243
HF Energy	-193.164288
Nuclear repulsion energy	119.824330

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 wB97X-D/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	3171	3032	6.53	68.81	0.60	0.75
2	A	3116	2979	0.00	9.93	0.75	0.86
3	A	3055	2921	6.30	277.66	0.00	0.01
4	A	1840	1759	191.14	8.49	0.66	0.80
5	A	1476	1411	27.75	15.34	0.67	0.80
6	A	1471	1407	0.01	13.43	0.75	0.86
7	A	1394	1332	18.69	1.60	0.75	0.86
8	A	1090	1042	0.00	2.67	0.34	0.51
9	A	889	850	0.00	0.64	0.75	0.86
10	A	797	762	1.53	13.21	0.12	0.21
11	A	385	368	1.42	0.42	0.58	0.74
12	A	46	44	0.00	0.06	0.75	0.86
13	B	3170	3030	11.05	53.37	0.75	0.86
14	B	3123	2985	17.44	97.97	0.75	0.86
15	B	3050	2916	1.34	0.49	0.75	0.86
16	B	1495	1429	20.66	0.01	0.75	0.86
17	B	1466	1401	0.75	1.13	0.75	0.86
18	B	1400	1339	70.36	0.78	0.75	0.86
19	B	1247	1192	66.42	1.93	0.75	0.86
20	B	1127	1078	3.31	0.10	0.75	0.86
21	B	895	856	7.31	1.66	0.75	0.86
22	B	541	517	15.37	1.90	0.75	0.86
23	B	494	473	0.37	0.67	0.75	0.86
24	B	142	136	0.01	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18440.9 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 17629.5 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 wB97X-D/cc-pVTZ

A	B	C
0.34086	0.28654	0.16513

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.187
O2	0.000	0.000	1.392
C3	0.000	1.283	-0.611
C4	0.000	-1.283	-0.611
H5	0.001	2.139	0.058
H6	-0.001	-2.139	0.058
H7	0.877	1.319	-1.260
H8	-0.878	1.320	-1.259
H9	-0.877	-1.319	-1.260
H10	0.878	-1.320	-1.259

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2047	1.5108	1.5108	2.1424	2.1424	2.1455	2.1456	2.1455	2.1456
O2	1.2047		2.3784	2.3784	2.5203	2.5203	3.0890	3.0885	3.0890	3.0885
C3	1.5108	2.3784		2.5656	1.0862	3.4861	1.0915	1.0915	2.8213	2.8222
C4	1.5108	2.3784	2.5656		3.4861	1.0862	2.8213	2.8222	1.0915	1.0915
H5	2.1424	2.5203	1.0862	3.4861		4.2770	1.7821	1.7822	3.8031	3.8032
H6	2.1424	2.5203	3.4861	1.0862	4.2770		3.8031	3.8032	1.7821	1.7822
H7	2.1455	3.0890	1.0915	2.8213	1.7821	3.8031		1.7543	3.1677	2.6392
H8	2.1456	3.0885	1.0915	2.8222	1.7822	3.8032	1.7543		2.6392	3.1704
H9	2.1455	3.0890	2.8213	1.0915	3.8031	1.7821	3.1677	2.6392		1.7543
H10	2.1456	3.0885	2.8222	1.0915	3.8032	1.7822	2.6392	3.1704	1.7543

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.095	C1	C3	H7	110.027
C1	C3	H8	110.035	C1	C4	H6	110.095
C1	C4	H9	110.027	C1	C4	H10	110.035
O2	C1	C3	121.887	O2	C1	C4	121.887
C3	C1	C4	116.227	H5	C3	H7	109.832
H5	C3	H8	109.845	H6	C4	H9	109.832
H6	C4	H10	109.845	H7	C3	H8	106.955
H9	C4	H10	106.955

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.204
2	O	-0.267
3	C	-0.252
4	C	-0.252
5	H	0.107
6	H	0.107
7	H	0.088
8	H	0.088
9	H	0.088
10	H	0.088

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	-2.960	2.960
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.039	0.000	0.000
y	0.000	-23.485	0.000
z	0.000	0.000	-28.591

Traceless
	x	y	z
x	1.999	0.000	0.000
y	0.000	2.830	0.000
z	0.000	0.000	-4.829

Polar
3z²-r²	-9.657
x²-y²	-0.554
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	4.646	0.000	0.000
y	0.000	6.225	0.000
z	0.000	0.000	6.346

<r²> (average value of r²) Å²

<r²>	81.321
(<r²>)^1/2	9.018

State 1 (¹A) , Conformer 2 (C2)

Jump to S1C1 S2C1 S2C2

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-193.164317
Energy at 298.15K	-193.170504
HF Energy	-193.164317
Nuclear repulsion energy	119.823760

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3039	6.87
2	A	3124	2986	1.10
3	A	3061	2927	5.78
4	A	1842	1761	191.67
5	A	1483	1418	27.18
6	A	1471	1406	4.09
7	A	1395	1334	13.94
8	A	1084	1037	0.00
9	A	903	863	0.12
10	A	794	759	1.66
11	A	380	363	1.47
12	A	146	140	0.03
13	B	3177	3037	10.80
14	B	3129	2992	16.85
15	B	3057	2922	1.22
16	B	1494	1428	19.84
17	B	1475	1410	0.17
18	B	1402	1340	71.99
19	B	1245	1190	66.11
20	B	1133	1083	3.64
21	B	896	857	7.95
22	B	538	515	15.59
23	B	503	481	0.62
24	B	174	166	0.05

Unscaled Zero Point Vibrational Energy (zpe) 18542.5 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 17726.7 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 wB97X-D/cc-pVTZ

A	B	C
0.34081	0.28661	0.16515

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.190
O2	0.000	0.000	1.392
C3	0.000	1.283	-0.613
C4	0.000	-1.283	-0.613
H5	0.151	2.132	0.047
H6	-0.151	-2.132	0.047
H7	0.775	1.260	-1.381
H8	-0.958	1.388	-1.126
H9	-0.775	-1.260	-1.381
H10	0.958	-1.388	-1.126

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2019	1.5137	1.5137	2.1424	2.1424	2.1577	2.1393	2.1577	2.1393
O2	1.2019		2.3806	2.3806	2.5255	2.5255	3.1427	3.0306	3.1427	3.0306
C3	1.5137	2.3806		2.5658	1.0865	3.4818	1.0908	1.0918	2.7668	2.8835
C4	1.5137	2.3806	2.5658		3.4818	1.0865	2.7668	2.8835	1.0908	1.0918
H5	2.1424	2.5255	1.0865	3.4818		4.2753	1.7860	1.7775	3.7951	3.7975
H6	2.1424	2.5255	3.4818	1.0865	4.2753		3.7951	3.7975	1.7860	1.7775
H7	2.1577	3.1427	1.0908	2.7668	1.7860	3.7951		1.7562	2.9581	2.6666
H8	2.1393	3.0306	1.0918	2.8835	1.7775	3.7975	1.7562		2.6666	3.3733
H9	2.1577	3.1427	2.7668	1.0908	3.7951	1.7860	2.9581	2.6666		1.7562
H10	2.1393	3.0306	2.8835	1.0918	3.7975	1.7775	2.6666	3.3733	1.7562

picture of Acetone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.877	C1	C3	H7	110.836
C1	C3	H8	109.319	C1	C4	H6	109.877
C1	C4	H9	110.836	C1	C4	H10	109.319
O2	C1	C3	122.057	O2	C1	C4	122.057
C3	C1	C4	115.885	H5	C3	H7	110.227
H5	C3	H8	109.378	H6	C4	H9	110.227
H6	C4	H10	109.378	H7	C3	H8	107.150
H9	C4	H10	107.150

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.205
2	O	-0.268
3	C	-0.254
4	C	-0.254
5	H	0.108
6	H	0.108
7	H	0.086
8	H	0.093
9	H	0.086
10	H	0.093

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	-2.954	2.954
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.027	-0.074	0.000
y	-0.074	-23.470	0.000
z	0.000	0.000	-28.613

Traceless
	x	y	z
x	2.015	-0.074	0.000
y	-0.074	2.850	0.000
z	0.000	0.000	-4.865

Polar
3z²-r²	-9.729
x²-y²	-0.557
xy	-0.074
xz	0.000
yz	0.000

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

	x	y	z
x	4.646	-0.012	0.000
y	-0.012	6.219	0.000
z	0.000	0.000	6.337

<r²> (average value of r²) Å²

<r²>	81.314
(<r²>)^1/2	9.017

State 2 (³A^") , Conformer 1 (CS)

Jump to S1C1 S1C2 S2C2

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-193.039643
Energy at 298.15K	-193.045566
HF Energy	-193.039643
Nuclear repulsion energy	117.998458

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3018	11.33
2	A'	3110	2973	22.39
3	A'	3005	2873	53.86
4	A'	1507	1441	9.52
5	A'	1478	1413	8.86
6	A'	1410	1348	2.84
7	A'	1296	1239	4.17
8	A'	1097	1049	0.12
9	A'	1000	956	0.09
10	A'	792	757	8.86
11	A'	387	370	1.36
12	A'	320	306	2.22
13	A'	188	179	0.53
14	A"	3155	3016	11.04
15	A"	3111	2974	5.24
16	A"	3002	2870	32.59
17	A"	1484	1418	0.49
18	A"	1466	1402	5.60
19	A"	1381	1320	0.09
20	A"	1133	1083	0.00
21	A"	975	932	1.77
22	A"	962	920	0.00
23	A"	359	343	3.27
24	A"	180	172	0.09

Unscaled Zero Point Vibrational Energy (zpe) 17975.6 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 17184.6 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 wB97X-D/cc-pVTZ

A	B	C
0.34366	0.27484	0.16517

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.180	0.265	0.000
O2	-0.539	1.271	0.000
C3	0.180	-0.588	1.302
C4	0.180	-0.588	-1.302
H5	-0.834	-0.670	1.698
H6	-0.834	-0.670	-1.698
H7	0.571	-1.580	1.138
H8	0.800	-0.106	2.059
H9	0.571	-1.580	-1.138
H10	0.800	-0.106	-2.059

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2369	1.5566	1.5566	2.1883	2.1883	2.2028	2.1820	2.2028	2.1820
O2	1.2369		2.3810	2.3810	2.5964	2.5964	3.2647	2.8159	3.2647	2.8159
C3	1.5566	2.3810		2.6047	1.0922	3.1687	1.0792	1.0903	2.6634	3.4518
C4	1.5566	2.3810	2.6047		3.1687	1.0922	2.6634	3.4518	1.0792	1.0903
H5	2.1883	2.5964	1.0922	3.1687		3.3969	1.7656	1.7662	3.2939	4.1361
H6	2.1883	2.5964	3.1687	1.0922	3.3969		3.2939	4.1361	1.7656	1.7662
H7	2.2028	3.2647	1.0792	2.6634	1.7656	3.2939		1.7531	2.2763	3.5280
H8	2.1820	2.8159	1.0903	3.4518	1.7662	4.1361	1.7531		3.5280	4.1179
H9	2.2028	3.2647	2.6634	1.0792	3.2939	1.7656	2.2763	3.5280		1.7531
H10	2.1820	2.8159	3.4518	1.0903	4.1361	1.7662	3.5280	4.1179	1.7531

picture of Acetone state 2 conformation 1

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.053
2	O	-0.141
3	C	-0.241
4	C	-0.241
5	H	0.084
6	H	0.084
7	H	0.094
8	H	0.107
9	H	0.094
10	H	0.107

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

	x	y	z	Total
	0.445	-1.679	0.000	1.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.085	0.171	0.000
y	0.171	-26.746	0.000
z	0.000	0.000	-22.936

Traceless
	x	y	z
x	-1.244	0.171	0.000
y	0.171	-2.236	0.000
z	0.000	0.000	3.480

Polar
3z²-r²	6.959
x²-y²	0.661
xy	0.171
xz	0.000
yz	0.000

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

	x	y	z
x	5.346	-0.436	0.000
y	-0.436	6.173	0.000
z	0.000	0.000	6.634

<r²> (average value of r²) Å²

<r²>	81.847
(<r²>)^1/2	9.047

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

State 1 (¹A₁) , Conformer 1 (C2V)

State 1 (¹A) , Conformer 2 (C2)

State 2 (³A^") , Conformer 1 (CS)

State 2 () , Conformer 2 ()

	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: wB97X-D/cc-pVTZ

States and conformations

State 1 (1A1) , Conformer 1 (C2V)

State 1 (1A) , Conformer 2 (C2)

State 2 (3A") , Conformer 1 (CS)

State 2 () , Conformer 2 ()

All results from a given calculation for CH₃COCH₃ (Acetone)

State 1 (¹A₁) , Conformer 1 (C2V)

State 1 (¹A) , Conformer 2 (C2)

State 2 (³A^") , Conformer 1 (CS)