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/6-31G*

	hartrees
Energy at 0K	-193.092181
Energy at 298.15K
HF Energy	-193.092181
Nuclear repulsion energy	119.293365

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/6-31G*

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	3194	3029	7.65	71.73	0.62	0.76
2	A	3136	2974	0.00	9.06	0.75	0.86
3	A	3072	2914	6.31	199.04	0.01	0.03
4	A	1870	1774	165.86	6.66	0.53	0.69
5	A	1505	1428	24.11	30.98	0.73	0.85
6	A	1500	1423	0.00	31.36	0.75	0.86
7	A	1421	1348	17.52	2.66	0.73	0.84
8	A	1101	1045	0.03	4.38	0.59	0.74
9	A	901	854	0.00	3.83	0.75	0.86
10	A	801	760	0.72	11.76	0.17	0.29
11	A	384	364	1.25	0.33	0.50	0.66
12	A	6i	5i	0.00	0.06	0.75	0.86
13	B	3192	3028	9.76	55.68	0.75	0.86
14	B	3142	2980	20.28	107.20	0.75	0.86
15	B	3067	2909	1.70	0.17	0.75	0.86
16	B	1523	1445	24.02	0.38	0.75	0.86
17	B	1496	1419	0.51	1.27	0.75	0.86
18	B	1427	1354	71.05	4.49	0.75	0.86
19	B	1260	1195	72.19	0.60	0.75	0.86
20	B	1139	1080	4.92	0.00	0.75	0.86
21	B	906	859	4.56	3.57	0.75	0.86
22	B	538	510	15.23	1.74	0.75	0.86
23	B	492	466	0.42	1.13	0.75	0.86
24	B	133	127	0.07	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18596.3 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 17638.6 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/6-31G*

A	B	C
0.33770	0.28419	0.16370

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

Geometric Data calculated at wB97X-D/6-31G*

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	1.398
C3	0.000	1.287	-0.614
C4	0.000	-1.287	-0.614
H5	0.001	2.145	0.060
H6	-0.001	-2.145	0.060
H7	0.881	1.330	-1.266
H8	-0.882	1.331	-1.264
H9	-0.881	-1.330	-1.266
H10	0.882	-1.331	-1.264

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2112	1.5164	1.5164	2.1487	2.1487	2.1573	2.1573	2.1573	2.1573
O2	1.2112		2.3890	2.3890	2.5280	2.5280	3.1049	3.1041	3.1049	3.1041
C3	1.5164	2.3890		2.5749	1.0911	3.4981	1.0962	1.0962	2.8372	2.8381
C4	1.5164	2.3890	2.5749		3.4981	1.0911	2.8372	2.8381	1.0962	1.0962
H5	2.1487	2.5280	1.0911	3.4981		4.2899	1.7879	1.7879	3.8223	3.8223
H6	2.1487	2.5280	3.4981	1.0911	4.2899		3.8223	3.8223	1.7879	1.7879
H7	2.1573	3.1049	1.0962	2.8372	1.7879	3.8223		1.7624	3.1896	2.6604
H8	2.1573	3.1041	1.0962	2.8381	1.7879	3.8223	1.7624		2.6604	3.1928
H9	2.1573	3.1049	2.8372	1.0962	3.8223	1.7879	3.1896	2.6604		1.7624
H10	2.1573	3.1041	2.8381	1.0962	3.8223	1.7879	2.6604	3.1928	1.7624

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.911	C1	C3	H7	110.289
C1	C3	H8	110.285	C1	C4	H6	109.911
C1	C4	H9	110.289	C1	C4	H10	110.285
O2	C1	C3	121.895	O2	C1	C4	121.895
C3	C1	C4	116.210	H5	C3	H7	109.655
H5	C3	H8	109.655	H6	C4	H9	109.655
H6	C4	H10	109.655	H7	C3	H8	106.998
H9	C4	H10	106.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.457
2	O	-0.434
3	C	-0.588
4	C	-0.588
5	H	0.204
6	H	0.204
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.186

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	-2.897	2.897
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.773	-0.001	0.000
y	-0.001	-23.276	0.000
z	0.000	0.000	-28.152

Traceless
	x	y	z
x	1.941	-0.001	0.000
y	-0.001	2.686	0.000
z	0.000	0.000	-4.628

Polar
3z²-r²	-9.255
x²-y²	-0.497
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	4.002	0.000	0.000
y	0.000	5.261	0.000
z	0.000	0.000	5.706

<r²> (average value of r²) Å²

<r²>	81.717
(<r²>)^1/2	9.040

State 1 (¹A) , Conformer 2 (C2)

Jump to S1C1 S2C1 S2C2

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-193.092205
Energy at 298.15K	-193.098296
HF Energy	-193.092205
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3037	7.83
2	A	3141	2980	1.03
3	A	3077	2919	5.97
4	A	1872	1776	166.52
5	A	1510	1432	22.46
6	A	1500	1423	3.55
7	A	1422	1348	14.59
8	A	1098	1041	0.02
9	A	912	865	0.14
10	A	799	758	0.80
11	A	380	361	1.29
12	A	120	114	0.03
13	B	3201	3036	9.74
14	B	3147	2985	19.57
15	B	3072	2914	1.58
16	B	1523	1444	22.96
17	B	1503	1425	0.33
18	B	1428	1355	72.20
19	B	1258	1193	72.16
20	B	1143	1084	5.36
21	B	908	861	5.30
22	B	536	509	15.41
23	B	499	473	0.62
24	B	157	149	0.08

Unscaled Zero Point Vibrational Energy (zpe) 18703.3 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 17740.1 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/6-31G*

A	B	C
0.33781	0.28417	0.16372

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.191
O2	0.000	0.000	1.400
C3	0.000	1.288	-0.617
C4	0.000	-1.288	-0.617
H5	0.152	2.140	0.048
H6	-0.152	-2.140	0.048
H7	0.779	1.269	-1.388
H8	-0.962	1.399	-1.133
H9	-0.779	-1.269	-1.388
H10	0.962	-1.399	-1.133

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2088	1.5202	1.5202	2.1502	2.1502	2.1703	2.1525	2.1703	2.1525
O2	1.2088		2.3929	2.3929	2.5361	2.5361	3.1604	3.0487	3.1604	3.0487
C3	1.5202	2.3929		2.5752	1.0914	3.4947	1.0958	1.0967	2.7816	2.8993
C4	1.5202	2.3929	2.5752		3.4947	1.0914	2.7816	2.8993	1.0958	1.0967
H5	2.1502	2.5361	1.0914	3.4947		4.2908	1.7921	1.7838	3.8141	3.8170
H6	2.1502	2.5361	3.4947	1.0914	4.2908		3.8141	3.8170	1.7921	1.7838
H7	2.1703	3.1604	1.0958	2.7816	1.7921	3.8141		1.7636	2.9778	2.6860
H8	2.1525	3.0487	1.0967	2.8993	1.7838	3.8170	1.7636		2.6860	3.3944
H9	2.1703	3.1604	2.7816	1.0958	3.8141	1.7921	2.9778	2.6860		1.7636
H10	2.1525	3.0487	2.8993	1.0967	3.8170	1.7838	2.6860	3.3944	1.7636

picture of Acetone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.744	C1	C3	H7	111.077
C1	C3	H8	109.608	C1	C4	H6	109.744
C1	C4	H9	111.077	C1	C4	H10	109.608
O2	C1	C3	122.115	O2	C1	C4	122.115
C3	C1	C4	115.770	H5	C3	H7	110.040
H5	C3	H8	109.220	H6	C4	H9	110.040
H6	C4	H10	109.220	H7	C3	H8	107.099
H9	C4	H10	107.099

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.458
2	O	-0.435
3	C	-0.589
4	C	-0.589
5	H	0.204
6	H	0.204
7	H	0.183
8	H	0.190
9	H	0.183
10	H	0.190

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	-2.891	2.891
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.760	-0.086	0.000
y	-0.086	-23.256	0.000
z	0.000	0.000	-28.172

Traceless
	x	y	z
x	1.954	-0.086	0.000
y	-0.086	2.710	0.000
z	0.000	0.000	-4.664

Polar
3z²-r²	-9.327
x²-y²	-0.504
xy	-0.086
xz	0.000
yz	0.000

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

	x	y	z
x	4.003	-0.014	0.000
y	-0.014	5.256	0.000
z	0.000	0.000	5.693

<r²> (average value of r²) Å²

<r²>	81.708
(<r²>)^1/2	9.039

State 2 (³A^") , Conformer 1 (CS)

Jump to S1C1 S1C2 S2C2

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-192.969051
Energy at 298.15K	-192.974937
HF Energy	-192.969051
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3013	14.14
2	A'	3130	2969	27.48
3	A'	3029	2873	46.70
4	A'	1537	1458	9.80
5	A'	1508	1431	8.10
6	A'	1437	1363	1.97
7	A'	1322	1253	4.54
8	A'	1115	1057	0.36
9	A'	1012	960	0.02
10	A'	801	760	7.95
11	A'	381	361	1.26
12	A'	321	305	2.17
13	A'	183	174	0.49
14	A"	3175	3011	12.80
15	A"	3131	2970	5.50
16	A"	3025	2869	30.28
17	A"	1514	1436	0.13
18	A"	1496	1419	6.86
19	A"	1410	1337	0.00
20	A"	1150	1091	0.01
21	A"	985	934	1.89
22	A"	974	924	0.00
23	A"	359	340	3.06
24	A"	175	166	0.10

Unscaled Zero Point Vibrational Energy (zpe) 18172.2 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 17236.3 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 wB97X-D/6-31G*

A	B	C
0.34098	0.27306	0.16415

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.181	0.268	0.000
O2	-0.542	1.276	0.000
C3	0.181	-0.590	1.301
C4	0.181	-0.590	-1.301
H5	-0.835	-0.673	1.699
H6	-0.835	-0.673	-1.699
H7	0.571	-1.586	1.137
H8	0.804	-0.111	2.061
H9	0.571	-1.586	-1.137
H10	0.804	-0.111	-2.061

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2411	1.5578	1.5578	2.1918	2.1918	2.2091	2.1865	2.2091	2.1865
O2	1.2411		2.3866	2.3866	2.6022	2.6022	3.2747	2.8261	3.2747	2.8261
C3	1.5578	2.3866		2.6016	1.0944	3.1683	1.0827	1.0936	2.6620	3.4526
C4	1.5578	2.3866	2.6016		3.1683	1.0944	2.6620	3.4526	1.0827	1.0936
H5	2.1918	2.6022	1.0944	3.1683		3.3982	1.7682	1.7704	3.2942	4.1405
H6	2.1918	2.6022	3.1683	1.0944	3.3982		3.2942	4.1405	1.7682	1.7704
H7	2.2091	3.2747	1.0827	2.6620	1.7682	3.2942		1.7565	2.2732	3.5294
H8	2.1865	2.8261	1.0936	3.4526	1.7704	4.1405	1.7565		3.5294	4.1224
H9	2.2091	3.2747	2.6620	1.0827	3.2942	1.7682	2.2732	3.5294		1.7565
H10	2.1865	2.8261	3.4526	1.0936	4.1405	1.7704	3.5294	4.1224	1.7565

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/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.231
2	O	-0.258
3	C	-0.538
4	C	-0.538
5	H	0.175
6	H	0.175
7	H	0.183
8	H	0.193
9	H	0.183
10	H	0.193

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

	x	y	z	Total
	0.483	-1.690	0.000	1.757
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.708	0.279	0.000
y	0.279	-26.381	0.000
z	0.000	0.000	-22.565

Traceless
	x	y	z
x	-1.235	0.279	0.000
y	0.279	-2.244	0.000
z	0.000	0.000	3.479

Polar
3z²-r²	6.958
x²-y²	0.672
xy	0.279
xz	0.000
yz	0.000

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

	x	y	z
x	4.557	-0.538	0.000
y	-0.538	5.372	0.000
z	0.000	0.000	5.743

<r²> (average value of r²) Å²

<r²>	82.072
(<r²>)^1/2	9.059

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: wB97X-D/6-31G*

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/6-31G*

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)