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 B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.092693
Energy at 298.15K
HF Energy	-192.825846
Nuclear repulsion energy	119.684172

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 B2PLYP=FULLultrafine/aug-cc-pVTZ

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	3168	3038	5.38	62.43	0.56	0.72
2	A	3110	2982	0.23	12.02	0.72	0.83
3	A	3059	2934	6.84	318.41	0.00	0.01
4	A	1768	1696	169.13	12.63	0.55	0.71
5	A	1485	1425	23.70	11.25	0.62	0.76
6	A	1482	1421	8.24	9.18	0.71	0.83
7	A	1399	1342	16.53	1.17	0.71	0.83
8	A	1092	1047	0.01	1.95	0.15	0.26
9	A	894	858	0.02	0.25	0.46	0.63
10	A	795	763	1.70	16.47	0.10	0.18
11	A	381	365	1.52	0.59	0.68	0.81
12	A	33	31	0.00	0.18	0.75	0.86
13	B	3167	3037	10.58	48.92	0.75	0.86
14	B	3117	2989	15.31	89.18	0.75	0.86
15	B	3052	2928	1.00	1.68	0.75	0.86
16	B	1505	1444	18.76	0.03	0.75	0.86
17	B	1475	1415	0.40	0.95	0.75	0.86
18	B	1401	1344	57.17	0.01	0.75	0.86
19	B	1249	1198	63.47	4.98	0.75	0.86
20	B	1127	1081	2.21	0.19	0.75	0.86
21	B	899	863	7.78	1.57	0.75	0.86
22	B	534	512	14.59	1.23	0.75	0.86
23	B	490	470	0.67	0.33	0.75	0.86
24	B	132	127	0.11	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18406.2 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 17653.4 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.33960	0.28643	0.16478

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.183
O2	0.000	0.000	1.396
C3	0.000	1.283	-0.612
C4	0.000	-1.283	-0.612
H5	0.067	2.136	0.056
H6	-0.067	-2.136	0.056
H7	0.833	1.294	-1.315
H8	-0.915	1.351	-1.202
H9	-0.833	-1.294	-1.315
H10	0.915	-1.351	-1.202

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2131	1.5094	1.5094	2.1403	2.1403	2.1473	2.1395	2.1473	2.1395
O2	1.2131		2.3828	2.3828	2.5221	2.5221	3.1169	3.0673	3.1169	3.0673
C3	1.5094	2.3828		2.5663	1.0847	3.4839	1.0898	1.0903	2.7982	2.8497
C4	1.5094	2.3828	2.5663		3.4839	1.0847	2.7982	2.8497	1.0898	1.0903
H5	2.1403	2.5221	1.0847	3.4839		4.2731	1.7812	1.7776	3.8012	3.8016
H6	2.1403	2.5221	3.4839	1.0847	4.2731		3.8012	3.8016	1.7812	1.7776
H7	2.1473	3.1169	1.0898	2.7982	1.7812	3.8012		1.7521	3.0780	2.6483
H8	2.1395	3.0673	1.0903	2.8497	1.7776	3.8016	1.7521		2.6483	3.2621
H9	2.1473	3.1169	2.7982	1.0898	3.8012	1.7812	3.0780	2.6483		1.7521
H10	2.1395	3.0673	2.8497	1.0903	3.8016	1.7776	2.6483	3.2621	1.7521

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.118	C1	C3	H7	110.365
C1	C3	H8	109.719	C1	C4	H6	110.118
C1	C4	H9	110.365	C1	C4	H10	109.719
O2	C1	C3	121.774	O2	C1	C4	121.774
C3	C1	C4	116.453	H5	C3	H7	109.994
H5	C3	H8	109.629	H6	C4	H9	109.994
H6	C4	H10	109.629	H7	C3	H8	106.961
H9	C4	H10	106.961

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.499
2	O	-0.637
3	C	-0.701
4	C	-0.701
5	H	0.236
6	H	0.236
7	H	0.267
8	H	0.267
9	H	0.267
10	H	0.267

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	-3.051	3.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.442	0.000	0.000
y	0.000	-23.969	0.000
z	0.000	0.000	-29.339

Traceless
	x	y	z
x	2.212	0.000	0.000
y	0.000	2.922	0.000
z	0.000	0.000	-5.134

Polar
3z²-r²	-10.268
x²-y²	-0.473
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	5.028	0.000	0.000
y	0.000	6.796	0.000
z	0.000	0.000	6.918

<r²> (average value of r²) Å²

<r²>	81.762
(<r²>)^1/2	9.042

State 1 (¹A) , Conformer 2 (C2)

Jump to S1C1 S2C1 S2C2

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.092694
Energy at 298.15K
HF Energy	-192.825845
Nuclear repulsion energy	119.684049

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 B2PLYP=FULLultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3038	5.38
2	A	3110	2982	0.22
3	A	3059	2934	6.85
4	A	1768	1696	169.06
5	A	1485	1425	24.09
6	A	1482	1421	7.89
7	A	1399	1342	16.53
8	A	1092	1047	0.01
9	A	894	858	0.02
10	A	795	763	1.70
11	A	381	365	1.52
12	A	31	30	0.00
13	B	3167	3037	10.57
14	B	3117	2989	15.32
15	B	3052	2928	1.00
16	B	1505	1444	18.77
17	B	1475	1415	0.40
18	B	1401	1344	57.18
19	B	1249	1198	63.44
20	B	1127	1081	2.21
21	B	899	863	7.77
22	B	534	512	14.59
23	B	490	470	0.66
24	B	132	127	0.11

Unscaled Zero Point Vibrational Energy (zpe) 18405.4 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 17652.6 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.33963	0.28641	0.16477

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.183
O2	0.000	0.000	1.396
C3	0.000	1.283	-0.612
C4	0.000	-1.283	-0.612
H5	0.065	2.136	0.056
H6	-0.065	-2.136	0.056
H7	0.834	1.295	-1.313
H8	-0.914	1.350	-1.203
H9	-0.834	-1.295	-1.313
H10	0.914	-1.350	-1.203

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2131	1.5093	1.5093	2.1403	2.1403	2.1472	2.1396	2.1472	2.1396
O2	1.2131		2.3828	2.3828	2.5219	2.5219	3.1163	3.0680	3.1163	3.0680
C3	1.5093	2.3828		2.5665	1.0847	3.4840	1.0898	1.0903	2.7992	2.8491
C4	1.5093	2.3828	2.5665		3.4840	1.0847	2.7992	2.8491	1.0898	1.0903
H5	2.1403	2.5219	1.0847	3.4840		4.2730	1.7812	1.7777	3.8015	3.8019
H6	2.1403	2.5219	3.4840	1.0847	4.2730		3.8015	3.8019	1.7812	1.7777
H7	2.1472	3.1163	1.0898	2.7992	1.7812	3.8015		1.7520	3.0811	2.6484
H8	2.1396	3.0680	1.0903	2.8491	1.7777	3.8019	1.7520		2.6484	3.2598
H9	2.1472	3.1163	2.7992	1.0898	3.8015	1.7812	3.0811	2.6484		1.7520
H10	2.1396	3.0680	2.8491	1.0903	3.8019	1.7777	2.6484	3.2598	1.7520

picture of Acetone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.114	C1	C3	H7	110.363
C1	C3	H8	109.728	C1	C4	H6	110.114
C1	C4	H9	110.363	C1	C4	H10	109.728
O2	C1	C3	121.767	O2	C1	C4	121.767
C3	C1	C4	116.465	H5	C3	H7	109.992
H5	C3	H8	109.633	H6	C4	H9	109.992
H6	C4	H10	109.633	H7	C3	H8	106.956
H9	C4	H10	106.956

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.497
2	O	-0.637
3	C	-0.700
4	C	-0.700
5	H	0.236
6	H	0.236
7	H	0.269
8	H	0.265
9	H	0.269
10	H	0.265

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	-3.051	3.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.441	-0.024	0.000
y	-0.024	-23.966	0.000
z	0.000	0.000	-29.342

Traceless
	x	y	z
x	2.213	-0.024	0.000
y	-0.024	2.925	0.000
z	0.000	0.000	-5.138

Polar
3z²-r²	-10.277
x²-y²	-0.474
xy	-0.024
xz	0.000
yz	0.000

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

	x	y	z
x	5.029	-0.011	0.000
y	-0.011	6.798	0.000
z	0.000	0.000	6.916

<r²> (average value of r²) Å²

<r²>	81.763
(<r²>)^1/2	9.042

State 2 (³A^") , Conformer 1 (CS)

Jump to S1C1 S1C2 S2C2

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-192.964560
Energy at 298.15K
HF Energy	-192.715845
Nuclear repulsion energy	118.044216

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 B2PLYP=FULLultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3018	8.18
2	A'	3104	2977	17.82
3	A'	3000	2877	59.62
4	A'	1512	1450	10.01
5	A'	1487	1426	8.10
6	A'	1412	1354	2.68
7	A'	1269	1217	3.78
8	A'	1107	1062	0.51
9	A'	985	944	0.57
10	A'	792	760	9.38
11	A'	388	372	1.42
12	A'	318	305	1.98
13	A'	189	182	0.33
14	A"	3146	3017	10.42
15	A"	3105	2978	3.81
16	A"	2996	2874	30.34
17	A"	1490	1429	0.08
18	A"	1474	1414	5.55
19	A"	1383	1327	0.01
20	A"	1131	1085	0.01
21	A"	972	932	1.37
22	A"	964	925	0.37
23	A"	355	341	3.35
24	A"	174	167	0.08

Unscaled Zero Point Vibrational Energy (zpe) 17949.7 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 17215.5 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.34413	0.27504	0.16544

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.211	0.218	0.000
O2	-0.638	1.229	0.000
C3	0.211	-0.553	1.297
C4	0.211	-0.553	-1.297
H5	-0.718	-1.120	1.421
H6	-0.718	-1.120	-1.421
H7	1.048	-1.248	1.289
H8	0.320	0.114	2.148
H9	1.048	-1.248	-1.289
H10	0.320	0.114	-2.148

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3202	1.5093	1.5093	2.1620	2.1620	2.1236	2.1531	2.1236	2.1531
O2	1.3202		2.3625	2.3625	2.7472	2.7472	3.2615	2.6027	3.2615	2.6027
C3	1.5093	2.3625		2.5944	1.0957	2.9278	1.0871	1.0868	2.8053	3.5108
C4	1.5093	2.3625	2.5944		2.9278	1.0957	2.8053	3.5108	1.0871	1.0868
H5	2.1620	2.7472	1.0957	2.9278		2.8414	1.7751	1.7696	3.2366	3.9163
H6	2.1620	2.7472	2.9278	1.0957	2.8414		3.2366	3.9163	1.7751	1.7696
H7	2.1236	3.2615	1.0871	2.8053	1.7751	3.2366		1.7669	2.5777	3.7676
H8	2.1531	2.6027	1.0868	3.5108	1.7696	3.9163	1.7669		3.7676	4.2956
H9	2.1236	3.2615	2.8053	1.0871	3.2366	1.7751	2.5777	3.7676		1.7669
H10	2.1531	2.6027	3.5108	1.0868	3.9163	1.7696	3.7676	4.2956	1.7669

picture of Acetone state 2 conformation 1

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.354
2	O	-0.451
3	C	-0.734
4	C	-0.734
5	H	0.235
6	H	0.235
7	H	0.285
8	H	0.262
9	H	0.285
10	H	0.262

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

	x	y	z	Total
	0.503	-1.728	0.000	1.800
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.816	0.191	-0.003
y	0.191	-27.330	0.014
z	-0.003	0.014	-23.387

Traceless
	x	y	z
x	-1.457	0.191	-0.003
y	0.191	-2.228	0.014
z	-0.003	0.014	3.686

Polar
3z²-r²	7.371
x²-y²	0.514
xy	0.191
xz	-0.003
yz	0.014

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

	x	y	z
x	6.195	-0.327	-0.004
y	-0.327	6.788	-0.003
z	-0.004	-0.003	7.132

<r²> (average value of r²) Å²

<r²>	82.109
(<r²>)^1/2	9.061

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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: B2PLYP=FULLultrafine/aug-cc-pVTZ

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)