CCCBDB calculation results Page

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

State 1 (¹A₁) , Conformer 1 (C2V)

Jump to S1C2 S2C1 S2C2

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-193.240647
Energy at 298.15K	-193.246542
HF Energy	-193.240647
Nuclear repulsion energy	119.531644

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 B3LYP/Def2TZVPP

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	3143	3026	6.89	70.87	0.55	0.71
2	A	3081	2966	0.00	11.09	0.75	0.85
3	A	3036	2922	7.02	286.18	0.01	0.01
4	A	1789	1722	184.35	9.42	0.62	0.76
5	A	1471	1416	28.49	14.55	0.65	0.79
6	A	1466	1411	0.02	13.49	0.75	0.86
7	A	1388	1336	19.15	2.05	0.70	0.83
8	A	1085	1044	0.02	2.62	0.35	0.52
9	A	886	852	0.00	0.90	0.75	0.86
10	A	783	754	1.83	14.07	0.12	0.21
11	A	380	366	1.58	0.51	0.54	0.70
12	A	40	39	0.00	0.11	0.75	0.86
13	B	3142	3025	12.45	54.44	0.75	0.86
14	B	3089	2973	18.15	96.45	0.75	0.86
15	B	3028	2915	1.04	1.55	0.75	0.86
16	B	1488	1432	19.46	0.00	0.75	0.86
17	B	1461	1406	0.58	1.52	0.75	0.86
18	B	1389	1337	56.10	0.84	0.75	0.86
19	B	1234	1188	74.81	2.00	0.75	0.86
20	B	1120	1079	2.53	0.12	0.75	0.86
21	B	886	853	9.70	2.17	0.75	0.86
22	B	536	516	14.43	1.81	0.75	0.86
23	B	491	473	0.46	0.64	0.75	0.86
24	B	134	129	0.02	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18273.5 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 17590.1 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 B3LYP/Def2TZVPP

A	B	C
0.34007	0.28431	0.16420

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.394
C3	0.000	1.288	-0.611
C4	0.000	-1.288	-0.611
H5	0.001	2.142	0.061
H6	-0.001	-2.142	0.061
H7	0.877	1.330	-1.262
H8	-0.877	1.331	-1.261
H9	-0.877	-1.330	-1.262
H10	0.877	-1.331	-1.261

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2089	1.5142	1.5142	2.1456	2.1456	2.1519	2.1523	2.1519	2.1523
O2	1.2089		2.3832	2.3832	2.5230	2.5230	3.0968	3.0968	3.0968	3.0968
C3	1.5142	2.3832		2.5758	1.0868	3.4951	1.0925	1.0923	2.8364	2.8374
C4	1.5142	2.3832	2.5758		3.4951	1.0868	2.8364	2.8374	1.0925	1.0923
H5	2.1456	2.5230	1.0868	3.4951		4.2840	1.7818	1.7820	3.8176	3.8179
H6	2.1456	2.5230	3.4951	1.0868	4.2840		3.8176	3.8179	1.7818	1.7820
H7	2.1519	3.0968	1.0925	2.8364	1.7818	3.8176		1.7539	3.1859	2.6611
H8	2.1523	3.0968	1.0923	2.8374	1.7820	3.8179	1.7539		2.6611	3.1883
H9	2.1519	3.0968	2.8364	1.0925	3.8176	1.7818	3.1859	2.6611		1.7539
H10	2.1523	3.0968	2.8374	1.0923	3.8179	1.7820	2.6611	3.1883	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	110.074	C1	C3	H7	110.235
C1	C3	H8	110.271	C1	C4	H6	110.074
C1	C4	H9	110.235	C1	C4	H10	110.271
O2	C1	C3	121.730	O2	C1	C4	121.730
C3	C1	C4	116.539	H5	C3	H7	109.692
H5	C3	H8	109.726	H6	C4	H9	109.692
H6	C4	H10	109.726	H7	C3	H8	106.787
H9	C4	H10	106.787

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.186
2	O	-0.281
3	C	-0.232
4	C	-0.232
5	H	0.105
6	H	0.105
7	H	0.088
8	H	0.088
9	H	0.088
10	H	0.088

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	-2.995	2.995
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.382	0.000	0.000
y	0.000	-23.867	0.000
z	0.000	0.000	-29.133

Traceless
	x	y	z
x	2.118	0.000	0.000
y	0.000	2.891	0.000
z	0.000	0.000	-5.009

Polar
3z²-r²	-10.018
x²-y²	-0.515
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	4.812	0.000	0.000
y	0.000	6.484	0.000
z	0.000	0.000	6.627

<r²> (average value of r²) Å²

<r²>	81.955
(<r²>)^1/2	9.053

State 1 (¹A) , Conformer 2 (C2)

Jump to S1C1 S2C1 S2C2

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-193.240646
Energy at 298.15K	-193.246517
HF Energy	-193.240646
Nuclear repulsion energy	119.534346

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3026	6.91
2	A	3082	2967	0.12
3	A	3036	2922	6.97
4	A	1789	1722	184.27
5	A	1471	1416	27.11
6	A	1466	1411	1.51
7	A	1388	1336	18.91
8	A	1084	1044	0.02
9	A	886	853	0.01
10	A	783	754	1.84
11	A	379	365	1.58
12	A	31	30	0.00
13	B	3143	3025	12.41
14	B	3089	2974	18.11
15	B	3029	2916	1.04
16	B	1488	1432	19.39
17	B	1461	1406	0.52
18	B	1389	1337	56.17
19	B	1235	1189	74.97
20	B	1120	1078	2.56
21	B	887	853	9.65
22	B	536	516	14.44
23	B	490	472	0.47
24	B	132	127	0.02

Unscaled Zero Point Vibrational Energy (zpe) 18268.3 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 17585.1 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 B3LYP/Def2TZVPP

A	B	C
0.34018	0.28427	0.16421

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.189
O2	0.000	0.000	1.394
C3	0.000	1.288	-0.614
C4	0.000	-1.288	-0.614
H5	0.146	2.138	0.048
H6	-0.146	-2.138	0.048
H7	0.777	1.272	-1.380
H8	-0.956	1.395	-1.131
H9	-0.777	-1.272	-1.380
H10	0.956	-1.395	-1.131

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2049	1.5182	1.5182	2.1481	2.1481	2.1644	2.1462	2.1644	2.1462
O2	1.2049		2.3858	2.3858	2.5314	2.5314	3.1494	3.0399	3.1494	3.0399
C3	1.5182	2.3858		2.5768	1.0869	3.4931	1.0915	1.0927	2.7831	2.8957
C4	1.5182	2.3858	2.5768		3.4931	1.0869	2.7831	2.8957	1.0915	1.0927
H5	2.1481	2.5314	1.0869	3.4931		4.2869	1.7853	1.7772	3.8106	3.8123
H6	2.1481	2.5314	3.4931	1.0869	4.2869		3.8106	3.8123	1.7853	1.7772
H7	2.1644	3.1494	1.0915	2.7831	1.7853	3.8106		1.7554	2.9807	2.6846
H8	2.1462	3.0399	1.0927	2.8957	1.7772	3.8123	1.7554		2.6846	3.3831
H9	2.1644	3.1494	2.7831	1.0915	3.8106	1.7853	2.9807	2.6846		1.7554
H10	2.1462	3.0399	2.8957	1.0927	3.8123	1.7772	2.6846	3.3831	1.7554

picture of Acetone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.987	C1	C3	H7	111.008
C1	C3	H8	109.497	C1	C4	H6	109.987
C1	C4	H9	111.008	C1	C4	H10	109.497
O2	C1	C3	121.939	O2	C1	C4	121.939
C3	C1	C4	116.123	H5	C3	H7	110.071
H5	C3	H8	109.248	H6	C4	H9	110.071
H6	C4	H10	109.248	H7	C3	H8	106.967
H9	C4	H10	106.967

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.186
2	O	-0.281
3	C	-0.232
4	C	-0.232
5	H	0.104
6	H	0.104
7	H	0.087
8	H	0.089
9	H	0.087
10	H	0.089

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	-2.995	2.995
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.381	-0.021	0.000
y	-0.021	-23.863	0.000
z	0.000	0.000	-29.134

Traceless
	x	y	z
x	2.118	-0.021	0.000
y	-0.021	2.894	0.000
z	0.000	0.000	-5.012

Polar
3z²-r²	-10.024
x²-y²	-0.518
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	4.812	-0.005	0.000
y	-0.005	6.485	0.000
z	0.000	0.000	6.627

<r²> (average value of r²) Å²

<r²>	81.951
(<r²>)^1/2	9.053

State 2 (³A^") , Conformer 1 (CS)

Jump to S1C1 S1C2 S2C2

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-193.119087
Energy at 298.15K	-193.124954
HF Energy	-193.119087
Nuclear repulsion energy	117.731540

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3005	9.40
2	A'	3077	2962	19.12
3	A'	2968	2857	66.34
4	A'	1497	1441	9.43
5	A'	1466	1411	7.40
6	A'	1403	1351	3.19
7	A'	1262	1215	2.68
8	A'	1090	1050	0.16
9	A'	984	947	0.18
10	A'	773	744	9.95
11	A'	382	368	1.42
12	A'	319	307	2.32
13	A'	183	177	0.47
14	A"	3120	3004	14.13
15	A"	3078	2963	4.20
16	A"	2963	2852	35.72
17	A"	1476	1421	0.15
18	A"	1456	1402	5.82
19	A"	1373	1322	0.21
20	A"	1095	1054	0.36
21	A"	964	928	0.93
22	A"	957	921	0.48
23	A"	354	341	2.69
24	A"	178	172	0.12

Unscaled Zero Point Vibrational Energy (zpe) 17770.1 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 17105.5 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 B3LYP/Def2TZVPP

A	B	C
0.34218	0.27318	0.16424

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.179	0.267	0.000
O2	-0.537	1.275	0.000
C3	0.179	-0.590	1.304
C4	0.179	-0.590	-1.304
H5	-0.836	-0.671	1.700
H6	-0.836	-0.671	-1.700
H7	0.569	-1.583	1.139
H8	0.800	-0.108	2.060
H9	0.569	-1.583	-1.139
H10	0.800	-0.108	-2.060

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2366	1.5597	1.5597	2.1906	2.1906	2.2071	2.1843	2.2071	2.1843
O2	1.2366		2.3851	2.3851	2.6005	2.6005	3.2692	2.8187	3.2692	2.8187
C3	1.5597	2.3851		2.6070	1.0931	3.1712	1.0795	1.0908	2.6657	3.4544
C4	1.5597	2.3851	2.6070		3.1712	1.0931	2.6657	3.4544	1.0795	1.0908
H5	2.1906	2.6005	1.0931	3.1712		3.3993	1.7665	1.7673	3.2964	4.1390
H6	2.1906	2.6005	3.1712	1.0931	3.3993		3.2964	4.1390	1.7665	1.7673
H7	2.2071	3.2692	1.0795	2.6657	1.7665	3.2964		1.7541	2.2787	3.5308
H8	2.1843	2.8187	1.0908	3.4544	1.7673	4.1390	1.7541		3.5308	4.1209
H9	2.2071	3.2692	2.6657	1.0795	3.2964	1.7665	2.2787	3.5308		1.7541
H10	2.1843	2.8187	3.4544	1.0908	4.1390	1.7673	3.5308	4.1209	1.7541

picture of Acetone state 2 conformation 1

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.082
2	O	-0.179
3	C	-0.223
4	C	-0.223
5	H	0.081
6	H	0.081
7	H	0.086
8	H	0.105
9	H	0.086
10	H	0.105

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

	x	y	z	Total
	0.486	-1.751	0.000	1.817
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.573	0.191	0.000
y	0.191	-27.242	0.000
z	0.000	0.000	-23.260

Traceless
	x	y	z
x	-1.322	0.191	0.000
y	0.191	-2.325	0.000
z	0.000	0.000	3.647

Polar
3z²-r²	7.295
x²-y²	0.669
xy	0.191
xz	0.000
yz	0.000

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

	x	y	z
x	5.658	-0.407	0.000
y	-0.407	6.514	0.000
z	0.000	0.000	6.971

<r²> (average value of r²) Å²

<r²>	82.470
(<r²>)^1/2	9.081

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

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)