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 M06-2X/3-21G*

	hartrees
Energy at 0K	-191.991063
Energy at 298.15K	-191.997033
HF Energy	-191.991063
Nuclear repulsion energy	118.695441

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/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	3184	3016	2.30	63.49	0.63	0.77
2	A	3134	2969	0.00	6.41	0.75	0.86
3	A	3080	2917	1.64	169.71	0.01	0.02
4	A	1810	1715	98.20	4.18	0.59	0.74
5	A	1531	1450	0.00	37.60	0.75	0.86
6	A	1526	1445	30.12	38.18	0.74	0.85
7	A	1441	1365	27.53	2.55	0.73	0.85
8	A	1112	1054	0.12	4.81	0.59	0.75
9	A	937	888	0.00	3.35	0.75	0.86
10	A	780	739	0.42	12.16	0.18	0.30
11	A	386	366	0.95	0.26	0.40	0.57
12	A	50	47	0.00	0.06	0.75	0.86
13	B	3184	3015	6.11	45.32	0.75	0.86
14	B	3142	2976	7.23	90.98	0.75	0.86
15	B	3075	2912	0.11	0.06	0.75	0.86
16	B	1556	1474	32.50	0.44	0.75	0.86
17	B	1520	1439	1.04	0.82	0.75	0.86
18	B	1432	1356	61.19	6.57	0.75	0.86
19	B	1240	1175	98.90	0.00	0.75	0.86
20	B	1160	1099	7.97	0.00	0.75	0.86
21	B	914	866	5.45	3.03	0.75	0.86
22	B	515	488	13.68	2.16	0.75	0.86
23	B	509	482	0.01	1.32	0.75	0.86
24	B	150	142	0.40	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18683.3 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 17696.9 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 M06-2X/3-21G*

A	B	C
0.32626	0.28778	0.16220

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.196
O2	0.000	0.000	1.424
C3	0.000	1.279	-0.629
C4	0.000	-1.279	-0.629
H5	0.002	2.143	0.037
H6	-0.002	-2.143	0.037
H7	0.884	1.307	-1.275
H8	-0.886	1.308	-1.273
H9	-0.884	-1.307	-1.275
H10	0.886	-1.308	-1.273

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2285	1.5219	1.5219	2.1488	2.1488	2.1570	2.1570	2.1570	2.1570
O2	1.2285		2.4189	2.4189	2.5527	2.5527	3.1266	3.1256	3.1266	3.1256
C3	1.5219	2.4189		2.5584	1.0906	3.4863	1.0956	1.0956	2.8083	2.8096
C4	1.5219	2.4189	2.5584		3.4863	1.0906	2.8083	2.8096	1.0956	1.0956
H5	2.1488	2.5527	1.0906	3.4863		4.2858	1.7889	1.7889	3.7955	3.7957
H6	2.1488	2.5527	3.4863	1.0906	4.2858		3.7955	3.7957	1.7889	1.7889
H7	2.1570	3.1266	1.0956	2.8083	1.7889	3.7955		1.7702	3.1555	2.6148
H8	2.1570	3.1256	1.0956	2.8096	1.7889	3.7957	1.7702		2.6148	3.1598
H9	2.1570	3.1266	2.8083	1.0956	3.7955	1.7889	3.1555	2.6148		1.7702
H10	2.1570	3.1256	2.8096	1.0956	3.7957	1.7889	2.6148	3.1598	1.7702

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.563	C1	C3	H7	109.918
C1	C3	H8	109.914	C1	C4	H6	109.563
C1	C4	H9	109.918	C1	C4	H10	109.914
O2	C1	C3	122.805	O2	C1	C4	122.805
C3	C1	C4	114.390	H5	C3	H7	109.824
H5	C3	H8	109.824	H6	C4	H9	109.824
H6	C4	H10	109.824	H7	C3	H8	107.775
H9	C4	H10	107.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.387
2	O	-0.439
3	C	-0.649
4	C	-0.649
5	H	0.235
6	H	0.235
7	H	0.220
8	H	0.220
9	H	0.220
10	H	0.220

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	-2.835	2.835
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.261	-0.001	0.000
y	-0.001	-23.795	0.000
z	0.000	0.000	-28.548

Traceless
	x	y	z
x	1.910	-0.001	0.000
y	-0.001	2.610	0.000
z	0.000	0.000	-4.520

Polar
3z²-r²	-9.040
x²-y²	-0.467
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	3.579	0.000	0.000
y	0.000	4.792	0.000
z	0.000	0.000	5.270

<r²> (average value of r²) Å²

<r²>	82.436
(<r²>)^1/2	9.079

State 1 (¹A) , Conformer 2 (C2)

Jump to S1C1 S2C1 S2C2

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-191.991124
Energy at 298.15K	-191.997479
HF Energy	-191.991124
Nuclear repulsion energy	118.698146

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3032	2.41
2	A	3161	2994	0.00
3	A	3103	2939	1.35
4	A	1803	1708	96.20
5	A	1543	1462	0.00
6	A	1534	1453	30.23
7	A	1450	1373	28.41
8	A	1120	1061	0.07
9	A	953	903	0.00
10	A	783	742	0.38
11	A	390	370	0.89
12	A	187	177	0.00
13	B	3199	3031	6.04
14	B	3169	3001	7.79
15	B	3098	2935	0.26
16	B	1567	1485	32.57
17	B	1528	1448	1.23
18	B	1442	1365	62.86
19	B	1246	1180	97.59
20	B	1167	1106	7.71
21	B	924	875	6.01
22	B	520	492	14.10
23	B	519	491	0.01
24	B	233	220	0.36

Unscaled Zero Point Vibrational Energy (zpe) 18919.7 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 17920.7 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/3-21G*

A	B	C
0.32599	0.28805	0.16222

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.196
O2	0.000	0.000	1.425
C3	0.000	1.279	-0.629
C4	0.000	-1.279	-0.629
H5	0.000	2.144	0.035
H6	-0.000	-2.144	0.035
H7	0.885	1.305	-1.274
H8	-0.885	1.305	-1.275
H9	-0.885	-1.305	-1.274
H10	0.885	-1.305	-1.275

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2283	1.5219	1.5219	2.1501	2.1501	2.1562	2.1564	2.1562	2.1564
O2	1.2283		2.4193	2.4193	2.5553	2.5553	3.1259	3.1262	3.1259	3.1262
C3	1.5219	2.4193		2.5572	1.0906	3.4864	1.0957	1.0957	2.8062	2.8062
C4	1.5219	2.4193	2.5572		3.4864	1.0906	2.8062	2.8062	1.0957	1.0957
H5	2.1501	2.5553	1.0906	3.4864		4.2881	1.7890	1.7892	3.7937	3.7938
H6	2.1501	2.5553	3.4864	1.0906	4.2881		3.7937	3.7938	1.7890	1.7892
H7	2.1562	3.1259	1.0957	2.8062	1.7890	3.7937		1.7703	3.1539	2.6099
H8	2.1564	3.1262	1.0957	2.8062	1.7892	3.7938	1.7703		2.6099	3.1534
H9	2.1562	3.1259	2.8062	1.0957	3.7937	1.7890	3.1539	2.6099		1.7703
H10	2.1564	3.1262	2.8062	1.0957	3.7938	1.7892	2.6099	3.1534	1.7703

picture of Acetone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.671	C1	C3	H7	109.848
C1	C3	H8	109.866	C1	C4	H6	109.671
C1	C4	H9	109.848	C1	C4	H10	109.866
O2	C1	C3	122.849	O2	C1	C4	122.849
C3	C1	C4	114.302	H5	C3	H7	109.822
H5	C3	H8	109.845	H6	C4	H9	109.822
H6	C4	H10	109.845	H7	C3	H8	107.765
H9	C4	H10	107.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.387
2	O	-0.439
3	C	-0.649
4	C	-0.649
5	H	0.235
6	H	0.235
7	H	0.220
8	H	0.220
9	H	0.220
10	H	0.220

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	-2.836	2.836
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.263	0.001	0.000
y	0.001	-23.796	0.000
z	0.000	0.000	-28.554

Traceless
	x	y	z
x	1.913	0.001	0.000
y	0.001	2.612	0.000
z	0.000	0.000	-4.525

Polar
3z²-r²	-9.050
x²-y²	-0.466
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	3.581	0.000	0.000
y	0.000	4.787	0.000
z	0.000	0.000	5.265

<r²> (average value of r²) Å²

<r²>	82.427
(<r²>)^1/2	9.079

State 2 (³A^") , Conformer 1 (CS)

Jump to S1C1 S1C2 S2C2

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-191.871390
Energy at 298.15K	-191.877289
HF Energy	-191.871390
Nuclear repulsion energy	116.288098

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3001	7.76
2	A'	3119	2955	10.10
3	A'	3019	2860	27.78
4	A'	1565	1482	19.32
5	A'	1552	1471	7.32
6	A'	1465	1388	1.77
7	A'	1274	1207	12.09
8	A'	1141	1081	2.74
9	A'	980	929	0.12
10	A'	786	744	6.44
11	A'	350	332	1.24
12	A'	321	304	2.08
13	A'	192	182	0.52
14	A"	3167	3000	3.52
15	A"	3120	2955	5.71
16	A"	3018	2859	11.89
17	A"	1545	1463	3.61
18	A"	1536	1455	6.94
19	A"	1446	1370	4.42
20	A"	1159	1098	3.80
21	A"	1018	965	2.48
22	A"	994	942	0.03
23	A"	343	325	4.36
24	A"	194	184	0.10

Unscaled Zero Point Vibrational Energy (zpe) 18237.0 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 17274.1 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 M06-2X/3-21G*

A	B	C
0.32468	0.27383	0.16065

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.220	0.216	0.000
O2	-0.665	1.269	0.000
C3	0.220	-0.569	1.299
C4	0.220	-0.569	-1.299
H5	-0.690	-1.181	1.394
H6	-0.690	-1.181	-1.394
H7	1.090	-1.231	1.308
H8	0.279	0.101	2.161
H9	1.090	-1.231	-1.308
H10	0.279	0.101	-2.161

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3764	1.5176	1.5176	2.1726	2.1726	2.1354	2.1650	2.1354	2.1650
O2	1.3764		2.4188	2.4188	2.8189	2.8189	3.3231	2.6321	3.3231	2.6321
C3	1.5176	2.4188		2.5983	1.1005	2.9077	1.0931	1.0930	2.8273	3.5249
C4	1.5176	2.4188	2.5983		2.9077	1.1005	2.8273	3.5249	1.0931	1.0930
H5	2.1726	2.8189	1.1005	2.9077		2.7878	1.7825	1.7799	3.2360	3.9010
H6	2.1726	2.8189	2.9077	1.1005	2.7878		3.2360	3.9010	1.7825	1.7799
H7	2.1354	3.3231	1.0931	2.8273	1.7825	3.2360		1.7771	2.6166	3.8037
H8	2.1650	2.6321	1.0930	3.5249	1.7799	3.9010	1.7771		3.8037	4.3223
H9	2.1354	3.3231	2.8273	1.0931	3.2360	1.7825	2.6166	3.8037		1.7771
H10	2.1650	2.6321	3.5249	1.0930	3.9010	1.7799	3.8037	4.3223	1.7771

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/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.185
2	O	-0.267
3	C	-0.612
4	C	-0.612
5	H	0.209
6	H	0.209
7	H	0.218
8	H	0.226
9	H	0.218
10	H	0.226

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

	x	y	z	Total
	0.412	-1.744	0.000	1.792
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.191	0.296	0.000
y	0.296	-26.849	0.000
z	0.000	0.000	-22.797

Traceless
	x	y	z
x	-1.368	0.296	0.000
y	0.296	-2.355	0.000
z	0.000	0.000	3.724

Polar
3z²-r²	7.447
x²-y²	0.658
xy	0.296
xz	0.000
yz	0.000

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

	x	y	z
x	4.113	-0.572	0.000
y	-0.572	4.816	0.000
z	0.000	0.000	5.198

<r²> (average value of r²) Å²

<r²>	83.478
(<r²>)^1/2	9.137

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: M06-2X/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 ()

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All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: M06-2X/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)