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/3-21G*

	hartrees
Energy at 0K	-192.032911
Energy at 298.15K	-192.038931
HF Energy	-192.032911
Nuclear repulsion energy	118.742120

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/3-21G*

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	3197	3030	4.00	69.85	0.62	0.77
2	A	3142	2978	0.00	6.91	0.75	0.86
3	A	3084	2923	2.84	175.19	0.01	0.02
4	A	1802	1708	98.11	3.78	0.56	0.72
5	A	1536	1456	0.00	39.55	0.75	0.86
6	A	1529	1449	31.18	39.08	0.74	0.85
7	A	1449	1373	34.57	3.59	0.70	0.82
8	A	1119	1060	0.26	4.70	0.59	0.74
9	A	943	894	0.00	3.28	0.75	0.86
10	A	777	737	0.56	11.81	0.17	0.29
11	A	394	374	1.08	0.28	0.38	0.56
12	A	62	59	0.00	0.07	0.75	0.86
13	B	3195	3029	8.42	49.60	0.75	0.86
14	B	3149	2985	11.06	100.41	0.75	0.86
15	B	3078	2918	0.35	0.04	0.75	0.86
16	B	1562	1480	35.55	0.36	0.75	0.86
17	B	1523	1443	1.88	0.77	0.75	0.86
18	B	1439	1364	66.87	7.21	0.75	0.86
19	B	1240	1175	102.68	0.00	0.75	0.86
20	B	1166	1105	10.03	0.00	0.75	0.86
21	B	915	868	7.66	2.85	0.75	0.86
22	B	520	493	12.29	2.17	0.75	0.86
23	B	518	491	0.08	1.36	0.75	0.86
24	B	153	145	0.55	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18746.2 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 17767.6 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/3-21G*

A	B	C
0.32579	0.28874	0.16238

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.197
O2	0.000	0.000	1.425
C3	0.000	1.277	-0.629
C4	0.000	-1.277	-0.629
H5	-0.001	2.144	0.032
H6	0.001	-2.144	0.032
H7	0.885	1.304	-1.275
H8	-0.884	1.303	-1.276
H9	-0.885	-1.304	-1.275
H10	0.884	-1.303	-1.276

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2281	1.5207	1.5207	2.1504	2.1504	2.1565	2.1565	2.1565	2.1565
O2	1.2281		2.4187	2.4187	2.5569	2.5569	3.1263	3.1267	3.1263	3.1267
C3	1.5207	2.4187		2.5531	1.0909	3.4839	1.0959	1.0959	2.8034	2.8029
C4	1.5207	2.4187	2.5531		3.4839	1.0909	2.8034	2.8029	1.0959	1.0959
H5	2.1504	2.5569	1.0909	3.4839		4.2881	1.7884	1.7884	3.7920	3.7920
H6	2.1504	2.5569	3.4839	1.0909	4.2881		3.7920	3.7920	1.7884	1.7884
H7	2.1565	3.1263	1.0959	2.8034	1.7884	3.7920		1.7696	3.1520	2.6074
H8	2.1565	3.1267	1.0959	2.8029	1.7884	3.7920	1.7696		2.6074	3.1503
H9	2.1565	3.1263	2.8034	1.0959	3.7920	1.7884	3.1520	2.6074		1.7696
H10	2.1565	3.1267	2.8029	1.0959	3.7920	1.7884	2.6074	3.1503	1.7696

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.764	C1	C3	H7	109.944
C1	C3	H8	109.951	C1	C4	H6	109.764
C1	C4	H9	109.944	C1	C4	H10	109.951
O2	C1	C3	122.917	O2	C1	C4	122.917
C3	C1	C4	114.166	H5	C3	H7	109.733
H5	C3	H8	109.740	H6	C4	H9	109.733
H6	C4	H10	109.740	H7	C3	H8	107.680
H9	C4	H10	107.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.414
2	O	-0.444
3	C	-0.697
4	C	-0.697
5	H	0.248
6	H	0.248
7	H	0.232
8	H	0.232
9	H	0.232
10	H	0.232

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	-2.840	2.840
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.006	0.001	0.000
y	0.001	-23.515	0.000
z	0.000	0.000	-28.252

Traceless
	x	y	z
x	1.878	0.001	0.000
y	0.001	2.614	0.000
z	0.000	0.000	-4.492

Polar
3z²-r²	-8.984
x²-y²	-0.491
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	3.620	0.000	0.000
y	0.000	4.819	0.000
z	0.000	0.000	5.310

<r²> (average value of r²) Å²

<r²>	82.195
(<r²>)^1/2	9.066

State 1 (¹A) , Conformer 2 (C2)

Jump to S1C1 S2C1 S2C2

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-192.032927
Energy at 298.15K	-192.038892
HF Energy	-192.032927
Nuclear repulsion energy	118.738217

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3030	3.97
2	A	3142	2978	0.03
3	A	3083	2922	2.80
4	A	1805	1710	98.43
5	A	1538	1458	0.00
6	A	1526	1446	30.67
7	A	1449	1373	34.99
8	A	1117	1059	0.32
9	A	947	897	0.00
10	A	777	737	0.58
11	A	394	374	1.10
12	A	37	35	0.00
13	B	3196	3029	8.36
14	B	3149	2985	10.88
15	B	3078	2917	0.31
16	B	1564	1482	35.51
17	B	1519	1440	1.94
18	B	1439	1364	68.54
19	B	1240	1175	101.02
20	B	1167	1107	10.14
21	B	914	867	7.91
22	B	522	495	0.56
23	B	520	492	11.92
24	B	147	139	0.58

Unscaled Zero Point Vibrational Energy (zpe) 18732.8 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 17755.0 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/3-21G*

A	B	C
0.32571	0.28881	0.16238

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.202
O2	0.000	0.000	1.425
C3	0.000	1.276	-0.631
C4	0.000	-1.276	-0.631
H5	0.150	2.134	0.025
H6	-0.150	-2.134	0.025
H7	0.783	1.244	-1.397
H8	-0.962	1.377	-1.148
H9	-0.783	-1.244	-1.397
H10	0.962	-1.377	-1.148

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2236	1.5234	1.5234	2.1463	2.1463	2.1716	2.1554	2.1716	2.1554
O2	1.2236		2.4200	2.4200	2.5567	2.5567	3.1820	3.0735	3.1820	3.0735
C3	1.5234	2.4200		2.5510	1.0906	3.4751	1.0957	1.0972	2.7471	2.8690
C4	1.5234	2.4200	2.5510		3.4751	1.0906	2.7471	2.8690	1.0957	1.0972
H5	2.1463	2.5567	1.0906	3.4751		4.2780	1.7929	1.7847	3.7815	3.7901
H6	2.1463	2.5567	3.4751	1.0906	4.2780		3.7815	3.7901	1.7929	1.7847
H7	2.1716	3.1820	1.0957	2.7471	1.7929	3.7815		1.7684	2.9397	2.6391
H8	2.1554	3.0735	1.0972	2.8690	1.7847	3.7901	1.7684		2.6391	3.3607
H9	2.1716	3.1820	2.7471	1.0957	3.7815	1.7929	2.9397	2.6391		1.7684
H10	2.1554	3.0735	2.8690	1.0972	3.7901	1.7847	2.6391	3.3607	1.7684

picture of Acetone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.264	C1	C3	H7	110.967
C1	C3	H8	109.595	C1	C4	H6	109.264
C1	C4	H9	110.967	C1	C4	H10	109.595
O2	C1	C3	123.149	O2	C1	C4	123.149
C3	C1	C4	113.703	H5	C3	H7	110.178
H5	C3	H8	109.315	H6	C4	H9	110.178
H6	C4	H10	109.315	H7	C3	H8	107.490
H9	C4	H10	107.490

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.414
2	O	-0.444
3	C	-0.698
4	C	-0.698
5	H	0.248
6	H	0.248
7	H	0.231
8	H	0.233
9	H	0.231
10	H	0.233

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	-2.840	2.840
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.006	-0.021	0.000
y	-0.021	-23.517	0.000
z	0.000	0.000	-28.253

Traceless
	x	y	z
x	1.879	-0.021	0.000
y	-0.021	2.613	0.000
z	0.000	0.000	-4.492

Polar
3z²-r²	-8.984
x²-y²	-0.489
xy	-0.021
xz	0.000
yz	0.000

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

	x	y	z
x	3.618	-0.003	0.000
y	-0.003	4.805	0.000
z	0.000	0.000	5.308

<r²> (average value of r²) Å²

<r²>	82.194
(<r²>)^1/2	9.066

State 2 (³A^") , Conformer 1 (CS)

Jump to S1C1 S1C2 S2C2

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-191.916697
Energy at 298.15K	-191.922536
HF Energy	-191.916697
Nuclear repulsion energy	116.386803

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3013	8.91
2	A'	3136	2972	18.55
3	A'	3041	2882	35.03
4	A'	1569	1487	19.92
5	A'	1548	1467	10.62
6	A'	1469	1392	1.65
7	A'	1265	1199	10.25
8	A'	1142	1082	3.41
9	A'	984	933	0.12
10	A'	777	736	6.83
11	A'	354	335	1.63
12	A'	322	305	3.17
13	A'	176	167	0.40
14	A"	3177	3011	8.74
15	A"	3136	2972	3.76
16	A"	3038	2880	17.50
17	A"	1546	1466	0.04
18	A"	1534	1454	11.30
19	A"	1450	1374	5.72
20	A"	1140	1081	2.87
21	A"	1017	964	2.23
22	A"	997	945	0.25
23	A"	346	328	3.62
24	A"	169	160	0.08

Unscaled Zero Point Vibrational Energy (zpe) 18255.3 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 17302.4 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 wB97X-D/3-21G*

A	B	C
0.32522	0.27408	0.16069

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.178	0.265	0.000
O2	-0.533	1.298	0.000
C3	0.178	-0.598	1.301
C4	0.178	-0.598	-1.301
H5	-0.836	-0.672	1.703
H6	-0.836	-0.672	-1.703
H7	0.556	-1.597	1.125
H8	0.813	-0.132	2.059
H9	0.556	-1.597	-1.125
H10	0.813	-0.132	-2.059

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2535	1.5609	1.5609	2.1928	2.1928	2.2082	2.1913	2.2082	2.1913
O2	1.2535		2.4061	2.4061	2.6215	2.6215	3.2908	2.8453	3.2908	2.8453
C3	1.5609	2.4061		2.6013	1.0936	3.1714	1.0827	1.0934	2.6505	3.4511
C4	1.5609	2.4061	2.6013		3.1714	1.0936	2.6505	3.4511	1.0827	1.0934
H5	2.1928	2.6215	1.0936	3.1714		3.4067	1.7683	1.7711	3.2850	4.1435
H6	2.1928	2.6215	3.1714	1.0936	3.4067		3.2850	4.1435	1.7683	1.7711
H7	2.2082	3.2908	1.0827	2.6505	1.7683	3.2850		1.7567	2.2499	3.5147
H8	2.1913	2.8453	1.0934	3.4511	1.7711	4.1435	1.7567		3.5147	4.1189
H9	2.2082	3.2908	2.6505	1.0827	3.2850	1.7683	2.2499	3.5147		1.7567
H10	2.1913	2.8453	3.4511	1.0934	4.1435	1.7711	3.5147	4.1189	1.7567

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/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.203
2	O	-0.270
3	C	-0.657
4	C	-0.657
5	H	0.221
6	H	0.221
7	H	0.230
8	H	0.239
9	H	0.230
10	H	0.239

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

	x	y	z	Total
	0.379	-1.782	0.000	1.821
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.927	0.257	0.000
y	0.257	-26.569	0.000
z	0.000	0.000	-22.493

Traceless
	x	y	z
x	-1.396	0.257	0.000
y	0.257	-2.359	0.000
z	0.000	0.000	3.755

Polar
3z²-r²	7.510
x²-y²	0.642
xy	0.257
xz	0.000
yz	0.000

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

	x	y	z
x	4.109	-0.550	0.000
y	-0.550	4.888	0.000
z	0.000	0.000	5.228

<r²> (average value of r²) Å²

<r²>	83.271
(<r²>)^1/2	9.125

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: wB97X-D/3-21G*

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/3-21G*

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)