CCCBDB calculation results Page

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

State 1 (¹A₁) , Conformer 1 (C2V)

Jump to S1C2 S2C1 S2C2

Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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	3171	3030	6.19	67.44	0.57	0.73
2	A	3113	2974	0.00	10.10	0.75	0.86
3	A	3062	2926	6.76	269.68	0.01	0.01
4	A	1783	1703	150.11	8.17	0.69	0.81
5	A	1485	1419	29.09	16.41	0.66	0.79
6	A	1483	1417	0.01	13.93	0.75	0.86
7	A	1397	1335	16.32	1.56	0.74	0.85
8	A	1091	1042	0.02	2.78	0.33	0.49
9	A	892	852	0.00	0.59	0.75	0.86
10	A	794	759	1.65	14.08	0.12	0.21
11	A	380	363	1.25	0.47	0.58	0.74
12	A	41	40	0.00	0.05	0.75	0.86
13	B	3170	3029	10.93	53.42	0.75	0.86
14	B	3120	2981	17.79	96.74	0.75	0.86
15	B	3056	2920	1.32	0.94	0.75	0.86
16	B	1505	1438	18.94	0.01	0.75	0.86
17	B	1476	1410	0.46	1.16	0.75	0.86
18	B	1401	1338	60.69	0.78	0.75	0.86
19	B	1249	1193	66.23	2.16	0.75	0.86
20	B	1126	1076	2.10	0.09	0.75	0.86
21	B	896	856	8.01	1.86	0.75	0.86
22	B	535	511	15.06	2.01	0.75	0.86
23	B	491	469	0.44	0.64	0.75	0.86
24	B	141	135	0.01	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18429.3 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 17607.3 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/cc-pVTZ

A	B	C
0.33960	0.28642	0.16476

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.184
O2	0.000	0.000	1.396
C3	0.000	1.283	-0.612
C4	0.000	-1.283	-0.612
H5	-0.000	2.135	0.059
H6	0.000	-2.135	0.059
H7	0.876	1.323	-1.259
H8	-0.875	1.323	-1.260
H9	-0.876	-1.323	-1.259
H10	0.875	-1.323	-1.260

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2118	1.5101	1.5101	2.1385	2.1385	2.1447	2.1451	2.1447	2.1451
O2	1.2118		2.3829	2.3829	2.5189	2.5189	3.0926	3.0936	3.0926	3.0936
C3	1.5101	2.3829		2.5665	1.0842	3.4834	1.0896	1.0895	2.8248	2.8245
C4	1.5101	2.3829	2.5665		3.4834	1.0842	2.8248	2.8245	1.0896	1.0895
H5	2.1385	2.5189	1.0842	3.4834		4.2697	1.7784	1.7787	3.8028	3.8030
H6	2.1385	2.5189	3.4834	1.0842	4.2697		3.8028	3.8030	1.7784	1.7787
H7	2.1447	3.0926	1.0896	2.8248	1.7784	3.8028		1.7512	3.1742	2.6462
H8	2.1451	3.0936	1.0895	2.8245	1.7787	3.8030	1.7512		2.6462	3.1722
H9	2.1447	3.0926	2.8248	1.0896	3.8028	1.7784	3.1742	2.6462		1.7512
H10	2.1451	3.0936	2.8245	1.0895	3.8030	1.7787	2.6462	3.1722	1.7512

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.951	C1	C3	H7	110.115
C1	C3	H8	110.155	C1	C4	H6	109.951
C1	C4	H9	110.115	C1	C4	H10	110.155
O2	C1	C3	121.814	O2	C1	C4	121.814
C3	C1	C4	116.373	H5	C3	H7	109.795
H5	C3	H8	109.827	H6	C4	H9	109.795
H6	C4	H10	109.827	H7	C3	H8	106.952
H9	C4	H10	106.952

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.209
2	O	-0.251
3	C	-0.324
4	C	-0.324
5	H	0.127
6	H	0.127
7	H	0.109
8	H	0.109
9	H	0.109
10	H	0.109

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	-2.874	2.874
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.351	0.000	0.000
y	0.000	-24.008	0.000
z	0.000	0.000	-28.882

Traceless
	x	y	z
x	2.094	0.000	0.000
y	0.000	2.608	0.000
z	0.000	0.000	-4.703

Polar
3z²-r²	-9.405
x²-y²	-0.343
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	4.626	0.000	0.000
y	0.000	6.288	0.000
z	0.000	0.000	6.350

<r²> (average value of r²) Å²

<r²>	81.657
(<r²>)^1/2	9.036

State 1 (¹A) , Conformer 2 (C2)

Jump to S1C1 S2C1 S2C2

Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ

	hartrees
Energy at 0K	-193.082978
Energy at 298.15K
HF Energy	-192.823159
Nuclear repulsion energy	119.701769

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/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	3171	3030	6.18	67.38	0.57	0.73
2	A	3113	2974	0.00	10.13	0.75	0.86
3	A	3062	2926	6.78	269.70	0.01	0.01
4	A	1782	1703	149.92	8.16	0.68	0.81
5	A	1485	1419	29.16	16.43	0.66	0.79
6	A	1483	1416	0.00	13.93	0.75	0.86
7	A	1397	1335	16.27	1.56	0.74	0.85
8	A	1091	1042	0.02	2.78	0.33	0.49
9	A	892	852	0.00	0.59	0.75	0.86
10	A	795	759	1.64	14.07	0.12	0.21
11	A	380	363	1.26	0.47	0.58	0.74
12	A	42	40	0.00	0.05	0.75	0.86
13	B	3170	3029	10.90	53.46	0.75	0.86
14	B	3120	2981	17.80	96.78	0.75	0.86
15	B	3056	2919	1.32	0.96	0.75	0.86
16	B	1505	1438	18.93	0.01	0.75	0.86
17	B	1476	1410	0.45	1.17	0.75	0.86
18	B	1401	1339	60.84	0.78	0.75	0.86
19	B	1249	1194	66.10	2.16	0.75	0.86
20	B	1126	1076	2.10	0.09	0.75	0.86
21	B	896	856	7.98	1.86	0.75	0.86
22	B	535	511	15.08	2.01	0.75	0.86
23	B	491	469	0.44	0.64	0.75	0.86
24	B	141	135	0.01	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18429.7 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 17607.7 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 B2PLYP=FULLultrafine/cc-pVTZ

A	B	C
0.33971	0.28636	0.16477

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.184
O2	0.000	0.000	1.395
C3	0.000	1.283	-0.612
C4	0.000	-1.283	-0.612
H5	-0.000	2.135	0.059
H6	0.000	-2.135	0.059
H7	0.876	1.324	-1.259
H8	-0.875	1.323	-1.260
H9	-0.876	-1.324	-1.259
H10	0.875	-1.323	-1.260

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2119	1.5100	1.5100	2.1383	2.1383	2.1448	2.1450	2.1448	2.1450
O2	1.2119		2.3827	2.3827	2.5183	2.5183	3.0927	3.0933	3.0927	3.0933
C3	1.5100	2.3827		2.5668	1.0841	3.4834	1.0896	1.0896	2.8254	2.8251
C4	1.5100	2.3827	2.5668		3.4834	1.0841	2.8254	2.8251	1.0896	1.0896
H5	2.1383	2.5183	1.0841	3.4834		4.2693	1.7785	1.7786	3.8033	3.8033
H6	2.1383	2.5183	3.4834	1.0841	4.2693		3.8033	3.8033	1.7785	1.7786
H7	2.1448	3.0927	1.0896	2.8254	1.7785	3.8033		1.7511	3.1748	2.6472
H8	2.1450	3.0933	1.0896	2.8251	1.7786	3.8033	1.7511		2.6472	3.1732
H9	2.1448	3.0927	2.8254	1.0896	3.8033	1.7785	3.1748	2.6472		1.7511
H10	2.1450	3.0933	2.8251	1.0896	3.8033	1.7786	2.6472	3.1732	1.7511

picture of Acetone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.940	C1	C3	H7	110.135
C1	C3	H8	110.153	C1	C4	H6	109.940
C1	C4	H9	110.135	C1	C4	H10	110.153
O2	C1	C3	121.796	O2	C1	C4	121.796
C3	C1	C4	116.407	H5	C3	H7	109.802
H5	C3	H8	109.820	H6	C4	H9	109.802
H6	C4	H10	109.820	H7	C3	H8	106.945
H9	C4	H10	106.945

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.209
2	O	-0.251
3	C	-0.324
4	C	-0.324
5	H	0.127
6	H	0.127
7	H	0.109
8	H	0.109
9	H	0.109
10	H	0.109

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	-2.874	2.874
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.352	0.001	0.000
y	0.001	-24.005	0.000
z	0.000	0.000	-28.879

Traceless
	x	y	z
x	2.090	0.001	0.000
y	0.001	2.611	0.000
z	0.000	0.000	-4.701

Polar
3z²-r²	-9.401
x²-y²	-0.347
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	4.626	0.000	0.000
y	0.000	6.287	0.000
z	0.000	0.000	6.350

<r²> (average value of r²) Å²

<r²>	81.655
(<r²>)^1/2	9.036

State 2 (³A^") , Conformer 1 (CS)

Jump to S1C1 S1C2 S2C2

Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ

	hartrees
Energy at 0K	-192.954807
Energy at 298.15K
HF Energy	-192.713040
Nuclear repulsion energy	118.029047

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/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'	3149	3009	10.15	88.35	0.75	0.86
2	A'	3106	2968	20.18	132.07	0.21	0.35
3	A'	3003	2869	57.01	313.84	0.06	0.12
4	A'	1515	1447	9.77	4.51	0.70	0.82
5	A'	1489	1422	7.31	12.19	0.74	0.85
6	A'	1412	1349	2.27	2.94	0.68	0.81
7	A'	1280	1223	3.89	6.92	0.06	0.12
8	A'	1108	1059	0.26	2.27	0.60	0.75
9	A'	987	943	0.31	4.20	0.16	0.28
10	A'	793	758	8.84	10.17	0.19	0.32
11	A'	385	368	1.23	1.48	0.73	0.84
12	A'	319	305	1.87	1.42	0.73	0.85
13	A'	188	180	0.51	0.92	0.75	0.86
14	A"	3148	3008	11.40	40.40	0.75	0.86
15	A"	3107	2969	4.90	41.91	0.75	0.86
16	A"	3000	2866	29.61	36.30	0.75	0.86
17	A"	1492	1426	0.03	11.47	0.75	0.86
18	A"	1477	1411	5.64	3.26	0.75	0.86
19	A"	1385	1323	0.01	1.82	0.75	0.86
20	A"	1136	1085	0.02	7.96	0.75	0.86
21	A"	971	928	1.25	0.08	0.75	0.86
22	A"	964	921	0.46	3.06	0.75	0.86
23	A"	356	340	3.36	0.42	0.75	0.86
24	A"	176	168	0.09	0.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17972.6 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 17171.0 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 B2PLYP=FULLultrafine/cc-pVTZ

A	B	C
0.34392	0.27504	0.16540

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.212	0.218	0.000
O2	-0.639	1.229	0.000
C3	0.212	-0.553	1.297
C4	0.212	-0.553	-1.297
H5	-0.718	-1.118	1.424
H6	-0.718	-1.118	-1.424
H7	1.046	-1.249	1.289
H8	0.323	0.114	2.147
H9	1.046	-1.249	-1.289
H10	0.323	0.114	-2.147

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3215	1.5092	1.5092	2.1629	2.1629	2.1240	2.1522	2.1240	2.1522
O2	1.3215		2.3631	2.3631	2.7466	2.7466	3.2628	2.6035	3.2628	2.6035
C3	1.5092	2.3631		2.5940	1.0952	2.9304	1.0867	1.0864	2.8049	3.5097
C4	1.5092	2.3631	2.5940		2.9304	1.0952	2.8049	3.5097	1.0867	1.0864
H5	2.1629	2.7466	1.0952	2.9304		2.8481	1.7740	1.7678	3.2386	3.9184
H6	2.1629	2.7466	2.9304	1.0952	2.8481		3.2386	3.9184	1.7740	1.7678
H7	2.1240	3.2628	1.0867	2.8049	1.7740	3.2386		1.7660	2.5776	3.7664
H8	2.1522	2.6035	1.0864	3.5097	1.7678	3.9184	1.7660		3.7664	4.2936
H9	2.1240	3.2628	2.8049	1.0867	3.2386	1.7740	2.5776	3.7664		1.7660
H10	2.1522	2.6035	3.5097	1.0864	3.9184	1.7678	3.7664	4.2936	1.7660

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/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.076
2	O	-0.137
3	C	-0.307
4	C	-0.307
5	H	0.098
6	H	0.098
7	H	0.114
8	H	0.126
9	H	0.114
10	H	0.126

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

	x	y	z	Total
	0.464	-1.619	0.000	1.684
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.413	0.143	-0.004
y	0.143	-27.092	0.013
z	-0.004	0.013	-23.364

Traceless
	x	y	z
x	-1.185	0.143	-0.004
y	0.143	-2.203	0.013
z	-0.004	0.013	3.388

Polar
3z²-r²	6.775
x²-y²	0.679
xy	0.143
xz	-0.004
yz	0.013

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

	x	y	z
x	5.331	-0.414	-0.002
y	-0.414	6.134	-0.001
z	-0.002	-0.001	6.636

<r²> (average value of r²) Å²

<r²>	81.988
(<r²>)^1/2	9.055

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP=FULLultrafine/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/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)