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/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.167226
Energy at 298.15K	-193.173139
HF Energy	-193.167226
Nuclear repulsion energy	119.827516

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/aug-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	3170	3033	6.08	62.96	0.58	0.73
2	A	3115	2980	0.00	9.91	0.75	0.86
3	A	3055	2922	6.39	318.08	0.00	0.01
4	A	1830	1751	208.44	12.96	0.49	0.66
5	A	1476	1412	30.11	11.08	0.62	0.76
6	A	1471	1407	0.00	7.96	0.75	0.86
7	A	1394	1334	18.60	1.19	0.61	0.76
8	A	1090	1043	0.01	1.86	0.17	0.30
9	A	889	851	0.00	0.23	0.75	0.86
10	A	798	763	1.61	15.06	0.10	0.18
11	A	387	370	1.65	0.52	0.66	0.80
12	A	28	26	0.00	0.16	0.75	0.86
13	B	3169	3031	11.30	48.61	0.75	0.86
14	B	3121	2986	15.70	90.49	0.75	0.86
15	B	3049	2917	0.99	0.95	0.75	0.86
16	B	1495	1431	20.73	0.02	0.75	0.86
17	B	1465	1402	0.72	0.89	0.75	0.86
18	B	1401	1340	68.05	0.01	0.75	0.86
19	B	1248	1193	62.01	4.19	0.75	0.86
20	B	1128	1079	3.29	0.17	0.75	0.86
21	B	897	858	6.82	1.34	0.75	0.86
22	B	541	517	14.92	1.20	0.75	0.86
23	B	495	474	0.52	0.36	0.75	0.86
24	B	137	131	0.08	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18424.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 17624.8 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/aug-cc-pVTZ

A	B	C
0.34083	0.28667	0.16517

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

Geometric Data calculated at wB97X-D/aug-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	1.282	-0.611
C4	0.000	-1.282	-0.611
H5	-0.002	2.140	0.056
H6	0.002	-2.140	0.056
H7	0.878	1.319	-1.258
H8	-0.876	1.317	-1.261
H9	-0.878	-1.319	-1.258
H10	0.876	-1.317	-1.261

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2055	1.5101	1.5101	2.1436	2.1436	2.1440	2.1443	2.1440	2.1443
O2	1.2055		2.3783	2.3783	2.5224	2.5224	3.0875	3.0890	3.0875	3.0890
C3	1.5101	2.3783		2.5650	1.0861	3.4866	1.0914	1.0914	2.8207	2.8192
C4	1.5101	2.3783	2.5650		3.4866	1.0861	2.8207	2.8192	1.0914	1.0914
H5	2.1436	2.5224	1.0861	3.4866		4.2793	1.7820	1.7821	3.8020	3.8020
H6	2.1436	2.5224	3.4866	1.0861	4.2793		3.8020	3.8020	1.7820	1.7821
H7	2.1440	3.0875	1.0914	2.8207	1.7820	3.8020		1.7539	3.1689	2.6359
H8	2.1443	3.0890	1.0914	2.8192	1.7821	3.8020	1.7539		2.6359	3.1633
H9	2.1440	3.0875	2.8207	1.0914	3.8020	1.7820	3.1689	2.6359		1.7539
H10	2.1443	3.0890	2.8192	1.0914	3.8020	1.7821	2.6359	3.1633	1.7539

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.239	C1	C3	H7	109.953
C1	C3	H8	109.976	C1	C4	H6	110.239
C1	C4	H9	109.953	C1	C4	H10	109.976
O2	C1	C3	121.870	O2	C1	C4	121.870
C3	C1	C4	116.260	H5	C3	H7	109.834
H5	C3	H8	109.849	H6	C4	H9	109.834
H6	C4	H10	109.849	H7	C3	H8	106.933
H9	C4	H10	106.933

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.676
2	O	-0.744
3	C	-0.765
4	C	-0.765
5	H	0.225
6	H	0.225
7	H	0.287
8	H	0.287
9	H	0.287
10	H	0.287

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	-3.091	3.091
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.104	0.001	0.000
y	0.001	-23.473	0.000
z	0.000	0.000	-28.951

Traceless
	x	y	z
x	2.108	0.001	0.000
y	0.001	3.054	0.000
z	0.000	0.000	-5.162

Polar
3z²-r²	-10.324
x²-y²	-0.631
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	5.027	0.000	0.000
y	0.000	6.706	0.000
z	0.000	0.000	6.852

<r²> (average value of r²) Å²

<r²>	81.392
(<r²>)^1/2	9.022

State 1 (¹A) , Conformer 2 (C2)

Jump to S1C1 S2C1 S2C2

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.167259
Energy at 298.15K	-193.173451
HF Energy	-193.167259
Nuclear repulsion energy	119.826794

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3039	6.34
2	A	3122	2986	1.09
3	A	3061	2928	5.84
4	A	1832	1753	208.84
5	A	1483	1419	29.13
6	A	1471	1407	4.48
7	A	1396	1335	13.54
8	A	1085	1038	0.00
9	A	904	865	0.13
10	A	796	761	1.76
11	A	382	365	1.68
12	A	147	141	0.02
13	B	3176	3038	11.01
14	B	3128	2992	15.21
15	B	3056	2923	0.88
16	B	1494	1429	19.80
17	B	1474	1411	0.22
18	B	1402	1341	69.90
19	B	1245	1191	61.33
20	B	1134	1084	3.59
21	B	898	859	7.53
22	B	538	515	15.13
23	B	505	483	0.79
24	B	173	166	0.13

Unscaled Zero Point Vibrational Energy (zpe) 18538.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 17733.6 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/aug-cc-pVTZ

A	B	C
0.34072	0.28678	0.16518

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

Geometric Data calculated at wB97X-D/aug-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	2.134	0.046
H6	-0.151	-2.134	0.046
H7	0.774	1.258	-1.381
H8	-0.959	1.387	-1.125
H9	-0.774	-1.258	-1.381
H10	0.959	-1.387	-1.125

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2023	1.5134	1.5134	2.1438	2.1438	2.1564	2.1380	2.1564	2.1380
O2	1.2023		2.3805	2.3805	2.5276	2.5276	3.1421	3.0297	3.1421	3.0297
C3	1.5134	2.3805		2.5656	1.0865	3.4826	1.0907	1.0917	2.7650	2.8823
C4	1.5134	2.3805	2.5656		3.4826	1.0865	2.7650	2.8823	1.0907	1.0917
H5	2.1438	2.5276	1.0865	3.4826		4.2779	1.7859	1.7776	3.7940	3.7967
H6	2.1438	2.5276	3.4826	1.0865	4.2779		3.7940	3.7967	1.7859	1.7776
H7	2.1564	3.1421	1.0907	2.7650	1.7859	3.7940		1.7560	2.9543	2.6636
H8	2.1380	3.0297	1.0917	2.8823	1.7776	3.7967	1.7560		2.6636	3.3715
H9	2.1564	3.1421	2.7650	1.0907	3.7940	1.7859	2.9543	2.6636		1.7560
H10	2.1380	3.0297	2.8823	1.0917	3.7967	1.7776	2.6636	3.3715	1.7560

picture of Acetone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.009	C1	C3	H7	110.758
C1	C3	H8	109.245	C1	C4	H6	110.009
C1	C4	H9	110.758	C1	C4	H10	109.245
O2	C1	C3	122.045	O2	C1	C4	122.045
C3	C1	C4	115.911	H5	C3	H7	110.229
H5	C3	H8	109.389	H6	C4	H9	110.229
H6	C4	H10	109.389	H7	C3	H8	107.153
H9	C4	H10	107.153

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.664
2	O	-0.746
3	C	-0.760
4	C	-0.760
5	H	0.228
6	H	0.228
7	H	0.289
8	H	0.284
9	H	0.289
10	H	0.284

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	-3.086	3.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.093	-0.061	0.000
y	-0.061	-23.466	0.000
z	0.000	0.000	-28.972

Traceless
	x	y	z
x	2.126	-0.061	0.000
y	-0.061	3.067	0.000
z	0.000	0.000	-5.193

Polar
3z²-r²	-10.386
x²-y²	-0.628
xy	-0.061
xz	0.000
yz	0.000

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

	x	y	z
x	5.027	-0.023	0.000
y	-0.023	6.704	0.000
z	0.000	0.000	6.841

<r²> (average value of r²) Å²

<r²>	81.385
(<r²>)^1/2	9.021

State 2 (³A^") , Conformer 1 (CS)

Jump to S1C1 S1C2 S2C2

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.042742
Energy at 298.15K	-193.048667
HF Energy	-193.042742
Nuclear repulsion energy	118.026530

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3019	9.82
2	A'	3110	2975	20.14
3	A'	3005	2874	56.40
4	A'	1505	1440	9.81
5	A'	1476	1412	9.78
6	A'	1409	1348	3.21
7	A'	1289	1233	4.23
8	A'	1096	1048	0.25
9	A'	999	956	0.26
10	A'	791	757	9.19
11	A'	391	374	1.60
12	A'	321	307	2.31
13	A'	187	179	0.38
14	A"	3155	3018	10.61
15	A"	3111	2976	4.39
16	A"	3002	2871	32.13
17	A"	1482	1418	0.54
18	A"	1465	1401	5.53
19	A"	1380	1320	0.13
20	A"	1131	1082	0.01
21	A"	975	933	1.80
22	A"	962	921	0.01
23	A"	359	343	3.32
24	A"	179	171	0.08

Unscaled Zero Point Vibrational Energy (zpe) 17966.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 17186.9 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/aug-cc-pVTZ

A	B	C
0.34384	0.27492	0.16523

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.180	0.265	0.000
O2	-0.538	1.271	0.000
C3	0.180	-0.588	1.303
C4	0.180	-0.588	-1.303
H5	-0.835	-0.670	1.699
H6	-0.835	-0.670	-1.699
H7	0.571	-1.580	1.139
H8	0.800	-0.105	2.059
H9	0.571	-1.580	-1.139
H10	0.800	-0.105	-2.059

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2360	1.5569	1.5569	2.1881	2.1881	2.2032	2.1815	2.2032	2.1815
O2	1.2360		2.3807	2.3807	2.5963	2.5963	3.2644	2.8143	3.2644	2.8143
C3	1.5569	2.3807		2.6057	1.0922	3.1693	1.0791	1.0901	2.6648	3.4520
C4	1.5569	2.3807	2.6057		3.1693	1.0922	2.6648	3.4520	1.0791	1.0901
H5	2.1881	2.5963	1.0922	3.1693		3.3970	1.7658	1.7665	3.2951	4.1360
H6	2.1881	2.5963	3.1693	1.0922	3.3970		3.2951	4.1360	1.7658	1.7665
H7	2.2032	3.2644	1.0791	2.6648	1.7658	3.2951		1.7531	2.2784	3.5290
H8	2.1815	2.8143	1.0901	3.4520	1.7665	4.1360	1.7531		3.5290	4.1171
H9	2.2032	3.2644	2.6648	1.0791	3.2951	1.7658	2.2784	3.5290		1.7531
H10	2.1815	2.8143	3.4520	1.0901	4.1360	1.7665	3.5290	4.1171	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/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.466
2	O	-0.512
3	C	-0.798
4	C	-0.798
5	H	0.249
6	H	0.249
7	H	0.301
8	H	0.272
9	H	0.301
10	H	0.272

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

	x	y	z	Total
	0.467	-1.758	0.000	1.818
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.418	0.204	0.000
y	0.204	-26.925	0.000
z	0.000	0.000	-22.962

Traceless
	x	y	z
x	-1.474	0.204	0.000
y	0.204	-2.235	0.000
z	0.000	0.000	3.709

Polar
3z²-r²	7.419
x²-y²	0.507
xy	0.204
xz	0.000
yz	0.000

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

	x	y	z
x	6.146	-0.353	0.000
y	-0.353	6.759	0.000
z	0.000	0.000	7.083

<r²> (average value of r²) Å²

<r²>	81.932
(<r²>)^1/2	9.052

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: wB97X-D/aug-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 ()

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All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: wB97X-D/aug-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)