CCCBDB calculation results Page

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

State 1 (¹A₁) , Conformer 1 (C2V)

Jump to S1C2 S2C1 S2C2

Energy calculated at M06-2X/6-311+G(3df,2p)

	hartrees
Energy at 0K	-193.132196
Energy at 298.15K	-193.138135
HF Energy	-193.132196
Nuclear repulsion energy	119.884947

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 M06-2X/6-311+G(3df,2p)

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	3175	3175	3.05	59.58	0.57	0.73
2	A	3119	3119	0.00	8.91	0.75	0.86
3	A	3062	3062	3.78	279.34	0.00	0.01
4	A	1859	1859	208.65	12.59	0.60	0.75
5	A	1476	1476	29.25	11.04	0.63	0.77
6	A	1470	1470	0.00	8.01	0.75	0.86
7	A	1390	1390	16.56	0.97	0.75	0.86
8	A	1086	1086	0.02	1.94	0.22	0.36
9	A	886	886	0.00	0.19	0.75	0.86
10	A	804	804	1.28	16.05	0.11	0.19
11	A	383	383	1.80	0.57	0.67	0.80
12	A	39	39	0.00	0.16	0.75	0.86
13	B	3174	3174	7.72	45.33	0.75	0.86
14	B	3126	3126	9.72	81.81	0.75	0.86
15	B	3056	3056	0.25	0.82	0.75	0.86
16	B	1494	1494	20.52	0.00	0.75	0.86
17	B	1465	1465	0.26	0.77	0.75	0.86
18	B	1398	1398	70.92	0.01	0.75	0.86
19	B	1248	1248	62.16	3.59	0.75	0.86
20	B	1125	1125	3.23	0.09	0.75	0.86
21	B	895	895	4.70	1.50	0.75	0.86
22	B	541	541	16.09	1.43	0.75	0.86
23	B	493	493	0.57	0.35	0.75	0.86
24	B	146	146	0.13	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18453.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18453.6 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 M06-2X/6-311+G(3df,2p)

A	B	C
0.34166	0.28639	0.16528

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

Geometric Data calculated at M06-2X/6-311+G(3df,2p)

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	1.390
C3	0.000	1.284	-0.610
C4	0.000	-1.284	-0.610
H5	0.001	2.138	0.060
H6	-0.001	-2.138	0.060
H7	0.877	1.317	-1.259
H8	-0.878	1.318	-1.257
H9	-0.877	-1.317	-1.259
H10	0.878	-1.318	-1.257

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2027	1.5112	1.5112	2.1417	2.1417	2.1439	2.1437	2.1439	2.1437
O2	1.2027		2.3766	2.3766	2.5178	2.5178	3.0857	3.0848	3.0857	3.0848
C3	1.5112	2.3766		2.5672	1.0859	3.4865	1.0913	1.0913	2.8205	2.8214
C4	1.5112	2.3766	2.5672		3.4865	1.0859	2.8205	2.8214	1.0913	1.0913
H5	2.1417	2.5178	1.0859	3.4865		4.2758	1.7832	1.7832	3.8014	3.8014
H6	2.1417	2.5178	3.4865	1.0859	4.2758		3.8014	3.8014	1.7832	1.7832
H7	2.1439	3.0857	1.0913	2.8205	1.7832	3.8014		1.7550	3.1650	2.6359
H8	2.1437	3.0848	1.0913	2.8214	1.7832	3.8014	1.7550		2.6359	3.1684
H9	2.1439	3.0857	2.8205	1.0913	3.8014	1.7832	3.1650	2.6359		1.7550
H10	2.1437	3.0848	2.8214	1.0913	3.8014	1.7832	2.6359	3.1684	1.7550

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.028	C1	C3	H7	109.883
C1	C3	H8	109.873	C1	C4	H6	110.028
C1	C4	H9	109.883	C1	C4	H10	109.873
O2	C1	C3	121.853	O2	C1	C4	121.853
C3	C1	C4	116.295	H5	C3	H7	109.982
H5	C3	H8	109.974	H6	C4	H9	109.982
H6	C4	H10	109.974	H7	C3	H8	107.053
H9	C4	H10	107.053

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.643
2	O	-0.742
3	C	-0.586
4	C	-0.586
5	H	0.199
6	H	0.199
7	H	0.218
8	H	0.218
9	H	0.218
10	H	0.218

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	-3.066	3.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.366	-0.001	0.000
y	-0.001	-23.616	0.000
z	0.000	0.000	-29.121

Traceless
	x	y	z
x	2.002	-0.001	0.000
y	-0.001	3.128	0.000
z	0.000	0.000	-5.130

Polar
3z²-r²	-10.260
x²-y²	-0.750
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	4.861	-0.000	0.000
y	-0.000	6.535	0.000
z	0.000	0.000	6.660

<r²> (average value of r²) Å²

<r²>	81.466
(<r²>)^1/2	9.026

State 1 (¹A) , Conformer 2 (C2)

Jump to S1C1 S2C1 S2C2

Energy calculated at M06-2X/6-311+G(3df,2p)

	hartrees
Energy at 0K	-193.132196
Energy at 298.15K
HF Energy	-193.132196
Nuclear repulsion energy	119.884740

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 M06-2X/6-311+G(3df,2p)

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	3175	3175	3.05	59.60	0.57	0.73
2	A	3119	3119	0.00	8.91	0.75	0.86
3	A	3062	3062	3.78	279.33	0.00	0.01
4	A	1859	1859	208.68	12.59	0.60	0.75
5	A	1476	1476	29.24	11.04	0.63	0.77
6	A	1470	1470	0.00	8.01	0.75	0.86
7	A	1390	1390	16.57	0.98	0.75	0.86
8	A	1086	1086	0.02	1.94	0.22	0.36
9	A	886	886	0.00	0.19	0.75	0.86
10	A	804	804	1.28	16.05	0.11	0.19
11	A	383	383	1.80	0.57	0.67	0.80
12	A	39	39	0.00	0.16	0.75	0.86
13	B	3174	3174	7.73	45.32	0.75	0.86
14	B	3126	3126	9.71	81.80	0.75	0.86
15	B	3056	3056	0.25	0.81	0.75	0.86
16	B	1494	1494	20.52	0.00	0.75	0.86
17	B	1465	1465	0.26	0.77	0.75	0.86
18	B	1398	1398	70.90	0.01	0.75	0.86
19	B	1248	1248	62.17	3.59	0.75	0.86
20	B	1125	1125	3.23	0.09	0.75	0.86
21	B	895	895	4.70	1.50	0.75	0.86
22	B	541	541	16.09	1.44	0.75	0.86
23	B	493	493	0.57	0.35	0.75	0.86
24	B	146	146	0.13	0.01	0.75	0.86

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311+G(3df,2p)

A	B	C
0.34164	0.28640	0.16528

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

Geometric Data calculated at M06-2X/6-311+G(3df,2p)

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	1.390
C3	0.000	1.284	-0.611
C4	0.000	-1.284	-0.611
H5	0.000	2.138	0.060
H6	-0.000	-2.138	0.060
H7	0.878	1.318	-1.258
H8	-0.878	1.318	-1.258
H9	-0.878	-1.318	-1.258
H10	0.878	-1.318	-1.258

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2027	1.5112	1.5112	2.1417	2.1417	2.1438	2.1438	2.1438	2.1438
O2	1.2027		2.3767	2.3767	2.5179	2.5179	3.0853	3.0852	3.0853	3.0852
C3	1.5112	2.3767		2.5671	1.0859	3.4865	1.0913	1.0913	2.8208	2.8208
C4	1.5112	2.3767	2.5671		3.4865	1.0859	2.8208	2.8208	1.0913	1.0913
H5	2.1417	2.5179	1.0859	3.4865		4.2759	1.7832	1.7832	3.8013	3.8013
H6	2.1417	2.5179	3.4865	1.0859	4.2759		3.8013	3.8013	1.7832	1.7832
H7	2.1438	3.0853	1.0913	2.8208	1.7832	3.8013		1.7551	3.1665	2.6357
H8	2.1438	3.0852	1.0913	2.8208	1.7832	3.8013	1.7551		2.6357	3.1666
H9	2.1438	3.0853	2.8208	1.0913	3.8013	1.7832	3.1665	2.6357		1.7551
H10	2.1438	3.0852	2.8208	1.0913	3.8013	1.7832	2.6357	3.1666	1.7551

picture of Acetone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.031	C1	C3	H7	109.875
C1	C3	H8	109.874	C1	C4	H6	110.031
C1	C4	H9	109.875	C1	C4	H10	109.874
O2	C1	C3	121.856	O2	C1	C4	121.856
C3	C1	C4	116.288	H5	C3	H7	109.979
H5	C3	H8	109.978	H6	C4	H9	109.979
H6	C4	H10	109.978	H7	C3	H8	107.057
H9	C4	H10	107.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.643
2	O	-0.742
3	C	-0.586
4	C	-0.586
5	H	0.199
6	H	0.199
7	H	0.218
8	H	0.218
9	H	0.218
10	H	0.218

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	-3.066	3.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.366	0.000	0.000
y	0.000	-23.616	0.000
z	0.000	0.000	-29.122

Traceless
	x	y	z
x	2.003	0.000	0.000
y	0.000	3.128	0.000
z	0.000	0.000	-5.131

Polar
3z²-r²	-10.261
x²-y²	-0.750
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	4.861	0.000	0.000
y	0.000	6.535	0.000
z	0.000	0.000	6.660

<r²> (average value of r²) Å²

<r²>	81.466
(<r²>)^1/2	9.026

State 2 (³A^") , Conformer 1 (CS)

Jump to S1C1 S1C2 S2C2

Energy calculated at M06-2X/6-311+G(3df,2p)

	hartrees
Energy at 0K	-193.003802
Energy at 298.15K
HF Energy	-193.003802
Nuclear repulsion energy	118.083974

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 M06-2X/6-311+G(3df,2p)

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'	3152	3152	5.44	74.74	0.75	0.86
2	A'	3109	3109	13.08	113.44	0.28	0.43
3	A'	3009	3009	38.93	307.92	0.04	0.08
4	A'	1503	1503	9.93	3.02	0.73	0.85
5	A'	1478	1478	9.33	7.60	0.74	0.85
6	A'	1403	1403	2.78	2.19	0.72	0.84
7	A'	1279	1279	6.56	13.92	0.01	0.01
8	A'	1100	1100	0.07	2.40	0.74	0.85
9	A'	980	980	0.54	4.83	0.05	0.10
10	A'	802	802	8.24	13.88	0.12	0.21
11	A'	382	382	1.19	1.33	0.74	0.85
12	A'	316	316	2.27	1.81	0.70	0.82
13	A'	188	188	0.35	0.73	0.70	0.82
14	A"	3152	3152	7.87	34.87	0.75	0.86
15	A"	3109	3109	2.44	36.22	0.75	0.86
16	A"	3007	3007	23.19	27.39	0.75	0.86
17	A"	1480	1480	0.34	6.44	0.75	0.86
18	A"	1465	1465	5.74	2.88	0.75	0.86
19	A"	1375	1375	0.23	0.75	0.75	0.86
20	A"	1148	1148	0.14	9.28	0.75	0.86
21	A"	964	964	2.04	0.17	0.75	0.86
22	A"	956	956	0.16	1.32	0.75	0.86
23	A"	356	356	3.63	0.42	0.75	0.86
24	A"	174	174	0.05	0.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17943.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17943.7 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 M06-2X/6-311+G(3df,2p)

A	B	C
0.34440	0.27534	0.16565

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

Geometric Data calculated at M06-2X/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.211	0.220	0.000
O2	-0.637	1.228	0.000
C3	0.211	-0.553	1.296
C4	0.211	-0.553	-1.296
H5	-0.715	-1.129	1.412
H6	-0.715	-1.129	-1.412
H7	1.055	-1.241	1.291
H8	0.308	0.117	2.149
H9	1.055	-1.241	-1.291
H10	0.308	0.117	-2.149

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3179	1.5094	1.5094	2.1610	2.1610	2.1246	2.1534	2.1246	2.1534
O2	1.3179		2.3609	2.3609	2.7488	2.7488	3.2602	2.5976	3.2602	2.5976
C3	1.5094	2.3609		2.5929	1.0965	2.9193	1.0886	1.0882	2.8075	3.5110
C4	1.5094	2.3609	2.5929		2.9193	1.0965	2.8075	3.5110	1.0886	1.0882
H5	2.1610	2.7488	1.0965	2.9193		2.8231	1.7770	1.7726	3.2326	3.9082
H6	2.1610	2.7488	2.9193	1.0965	2.8231		3.2326	3.9082	1.7770	1.7726
H7	2.1246	3.2602	1.0886	2.8075	1.7770	3.2326		1.7706	2.5829	3.7729
H8	2.1534	2.5976	1.0882	3.5110	1.7726	3.9082	1.7706		3.7729	4.2974
H9	2.1246	3.2602	2.8075	1.0886	3.2326	1.7770	2.5829	3.7729		1.7706
H10	2.1534	2.5976	3.5110	1.0882	3.9082	1.7726	3.7729	4.2974	1.7706

picture of Acetone state 2 conformation 1

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.345
2	O	-0.409
3	C	-0.583
4	C	-0.583
5	H	0.212
6	H	0.212
7	H	0.209
8	H	0.194
9	H	0.209
10	H	0.194

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

	x	y	z	Total
	0.470	-1.761	0.000	1.823
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.685	0.218	0.000
y	0.218	-27.168	0.000
z	0.000	0.000	-23.134

Traceless
	x	y	z
x	-1.534	0.218	0.000
y	0.218	-2.258	0.000
z	0.000	0.000	3.792

Polar
3z²-r²	7.585
x²-y²	0.483
xy	0.218
xz	0.000
yz	0.000

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

	x	y	z
x	5.885	-0.384	0.000
y	-0.384	6.505	0.000
z	0.000	0.000	6.888

<r²> (average value of r²) Å²

<r²>	81.929
(<r²>)^1/2	9.051

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: M06-2X/6-311+G(3df,2p)

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: M06-2X/6-311+G(3df,2p)

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)