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/6-31G*

	hartrees
Energy at 0K	-192.941096
Energy at 298.15K
HF Energy	-192.749097
Nuclear repulsion energy	119.089550

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/6-31G*

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	3203	3039	7.97	67.94	0.61	0.75
2	A	3143	2982	0.00	9.43	0.75	0.86
3	A	3085	2927	6.65	194.39	0.01	0.03
4	A	1808	1715	128.50	5.56	0.50	0.67
5	A	1519	1442	24.50	31.79	0.73	0.84
6	A	1516	1438	0.00	31.28	0.75	0.86
7	A	1432	1358	13.44	2.47	0.70	0.82
8	A	1108	1051	0.00	4.81	0.58	0.74
9	A	912	865	0.00	3.92	0.75	0.86
10	A	799	758	0.80	11.88	0.16	0.28
11	A	380	361	1.08	0.36	0.52	0.68
12	A	55	52	0.00	0.06	0.75	0.86
13	B	3202	3038	10.06	54.59	0.75	0.86
14	B	3150	2988	21.14	103.61	0.75	0.86
15	B	3079	2921	1.56	0.40	0.75	0.86
16	B	1537	1458	19.94	0.38	0.75	0.86
17	B	1513	1435	0.33	1.44	0.75	0.86
18	B	1435	1361	56.24	4.82	0.75	0.86
19	B	1267	1202	71.41	0.44	0.75	0.86
20	B	1146	1087	3.53	0.02	0.75	0.86
21	B	912	865	5.42	3.96	0.75	0.86
22	B	534	507	15.23	1.83	0.75	0.86
23	B	490	464	0.46	1.17	0.75	0.86
24	B	139	132	0.05	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18680.2 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 17721.9 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.33634	0.28344	0.16311

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

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	1.402
C3	0.000	1.289	-0.615
C4	0.000	-1.289	-0.615
H5	-0.001	2.142	0.064
H6	0.001	-2.142	0.064
H7	0.880	1.337	-1.265
H8	-0.880	1.336	-1.265
H9	-0.880	-1.337	-1.265
H10	0.880	-1.336	-1.265

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2196	1.5166	1.5166	2.1449	2.1449	2.1580	2.1580	2.1580	2.1580
O2	1.2196		2.3947	2.3947	2.5256	2.5256	3.1105	3.1108	3.1105	3.1108
C3	1.5166	2.3947		2.5790	1.0897	3.4977	1.0949	1.0949	2.8449	2.8445
C4	1.5166	2.3947	2.5790		3.4977	1.0897	2.8449	2.8445	1.0949	1.0949
H5	2.1449	2.5256	1.0897	3.4977		4.2832	1.7856	1.7856	3.8259	3.8259
H6	2.1449	2.5256	3.4977	1.0897	4.2832		3.8259	3.8259	1.7856	1.7856
H7	2.1580	3.1105	1.0949	2.8449	1.7856	3.8259		1.7602	3.2012	2.6730
H8	2.1580	3.1108	1.0949	2.8445	1.7856	3.8259	1.7602		2.6730	3.1998
H9	2.1580	3.1105	2.8449	1.0949	3.8259	1.7856	3.2012	2.6730		1.7602
H10	2.1580	3.1108	2.8445	1.0949	3.8259	1.7856	2.6730	3.1998	1.7602

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.683	C1	C3	H7	110.414
C1	C3	H8	110.411	C1	C4	H6	109.683
C1	C4	H9	110.414	C1	C4	H10	110.411
O2	C1	C3	121.759	O2	C1	C4	121.759
C3	C1	C4	116.482	H5	C3	H7	109.649
H5	C3	H8	109.644	H6	C4	H9	109.649
H6	C4	H10	109.644	H7	C3	H8	106.999
H9	C4	H10	106.999

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.444
2	O	-0.421
3	C	-0.544
4	C	-0.544
5	H	0.188
6	H	0.188
7	H	0.173
8	H	0.173
9	H	0.173
10	H	0.173

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	-2.808	2.808
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.016	0.000	0.000
y	0.000	-23.712	0.000
z	0.000	0.000	-28.379

Traceless
	x	y	z
x	2.029	0.000	0.000
y	0.000	2.486	0.000
z	0.000	0.000	-4.515

Polar
3z²-r²	-9.029
x²-y²	-0.304
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	3.949	0.000	0.000
y	0.000	5.232	0.000
z	0.000	0.000	5.688

<r²> (average value of r²) Å²

<r²>	82.099
(<r²>)^1/2	9.061

State 1 (¹A) , Conformer 2 (C2)

Jump to S1C1 S2C1 S2C2

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-192.941096
Energy at 298.15K
HF Energy	-192.749095
Nuclear repulsion energy	119.089875

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/6-31G*

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	3203	3039	7.96	67.92	0.61	0.75
2	A	3143	2982	0.00	9.43	0.75	0.86
3	A	3085	2927	6.66	194.39	0.01	0.03
4	A	1808	1715	128.44	5.56	0.50	0.67
5	A	1519	1442	24.53	31.79	0.73	0.84
6	A	1516	1438	0.00	31.28	0.75	0.86
7	A	1432	1358	13.43	2.47	0.69	0.82
8	A	1108	1051	0.00	4.81	0.58	0.74
9	A	912	865	0.00	3.92	0.75	0.86
10	A	800	759	0.80	11.88	0.16	0.28
11	A	380	361	1.08	0.36	0.52	0.68
12	A	55	52	0.00	0.06	0.75	0.86
13	B	3202	3038	10.05	54.60	0.75	0.86
14	B	3149	2988	21.14	103.62	0.75	0.86
15	B	3079	2921	1.56	0.41	0.75	0.86
16	B	1537	1458	19.94	0.38	0.75	0.86
17	B	1513	1435	0.33	1.45	0.75	0.86
18	B	1435	1361	56.28	4.82	0.75	0.86
19	B	1267	1202	71.37	0.44	0.75	0.86
20	B	1146	1087	3.52	0.02	0.75	0.86
21	B	912	865	5.41	3.97	0.75	0.86
22	B	534	507	15.24	1.83	0.75	0.86
23	B	490	464	0.46	1.17	0.75	0.86
24	B	139	132	0.05	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18680.3 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 17722.0 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/6-31G*

A	B	C
0.33636	0.28343	0.16311

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

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	1.402
C3	0.000	1.290	-0.615
C4	0.000	-1.290	-0.615
H5	-0.001	2.142	0.064
H6	0.001	-2.142	0.064
H7	0.881	1.337	-1.264
H8	-0.879	1.336	-1.266
H9	-0.881	-1.337	-1.264
H10	0.879	-1.336	-1.266

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2197	1.5165	1.5165	2.1448	2.1448	2.1579	2.1580	2.1579	2.1580
O2	1.2197		2.3947	2.3947	2.5254	2.5254	3.1102	3.1110	3.1102	3.1110
C3	1.5165	2.3947		2.5790	1.0897	3.4976	1.0949	1.0949	2.8452	2.8444
C4	1.5165	2.3947	2.5790		3.4976	1.0897	2.8452	2.8444	1.0949	1.0949
H5	2.1448	2.5254	1.0897	3.4976		4.2830	1.7856	1.7857	3.8259	3.8259
H6	2.1448	2.5254	3.4976	1.0897	4.2830		3.8259	3.8259	1.7856	1.7857
H7	2.1579	3.1102	1.0949	2.8452	1.7856	3.8259		1.7602	3.2022	2.6732
H8	2.1580	3.1110	1.0949	2.8444	1.7857	3.8259	1.7602		2.6732	3.1992
H9	2.1579	3.1102	2.8452	1.0949	3.8259	1.7856	3.2022	2.6732		1.7602
H10	2.1580	3.1110	2.8444	1.0949	3.8259	1.7857	2.6732	3.1992	1.7602

picture of Acetone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.678	C1	C3	H7	110.409
C1	C3	H8	110.419	C1	C4	H6	109.678
C1	C4	H9	110.409	C1	C4	H10	110.419
O2	C1	C3	121.755	O2	C1	C4	121.755
C3	C1	C4	116.490	H5	C3	H7	109.645
H5	C3	H8	109.651	H6	C4	H9	109.645
H6	C4	H10	109.651	H7	C3	H8	106.999
H9	C4	H10	106.999

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.444
2	O	-0.421
3	C	-0.545
4	C	-0.545
5	H	0.188
6	H	0.188
7	H	0.173
8	H	0.172
9	H	0.173
10	H	0.172

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	-2.807	2.807
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.017	0.001	0.000
y	0.001	-23.710	0.000
z	0.000	0.000	-28.376

Traceless
	x	y	z
x	2.026	0.001	0.000
y	0.001	2.487	0.000
z	0.000	0.000	-4.513

Polar
3z²-r²	-9.026
x²-y²	-0.308
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	3.949	0.000	0.000
y	0.000	5.232	0.000
z	0.000	0.000	5.688

<r²> (average value of r²) Å²

<r²>	82.099
(<r²>)^1/2	9.061

State 2 (³A^") , Conformer 1 (CS)

Jump to S1C1 S1C2 S2C2

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-192.815233
Energy at 298.15K
HF Energy	-192.641135
Nuclear repulsion energy	117.447773

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/6-31G*

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'	3178	3015	14.15	91.14	0.75	0.86
2	A'	3134	2973	26.59	110.83	0.28	0.43
3	A'	3036	2880	45.48	220.87	0.07	0.12
4	A'	1549	1470	8.11	8.43	0.72	0.83
5	A'	1526	1447	6.87	24.57	0.75	0.86
6	A'	1448	1373	1.48	6.35	0.65	0.79
7	A'	1310	1243	5.03	2.55	0.16	0.27
8	A'	1133	1075	0.35	4.08	0.42	0.59
9	A'	1003	952	0.12	5.23	0.30	0.46
10	A'	804	763	7.34	8.39	0.15	0.26
11	A'	380	360	1.08	1.45	0.66	0.80
12	A'	321	305	1.79	0.76	0.74	0.85
13	A'	194	184	0.50	0.62	0.75	0.86
14	A"	3176	3013	12.80	42.57	0.75	0.86
15	A"	3134	2973	5.05	40.36	0.75	0.86
16	A"	3032	2877	26.46	20.26	0.75	0.86
17	A"	1529	1450	0.02	21.96	0.75	0.86
18	A"	1513	1436	6.06	8.51	0.75	0.86
19	A"	1424	1351	0.05	4.60	0.75	0.86
20	A"	1164	1104	0.11	5.79	0.75	0.86
21	A"	990	939	2.03	1.87	0.75	0.86
22	A"	983	933	0.08	5.62	0.75	0.86
23	A"	359	340	3.42	0.35	0.75	0.86
24	A"	187	177	0.08	0.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18253.0 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 17316.6 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/6-31G*

A	B	C
0.34072	0.27250	0.16389

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.215	0.218	0.000
O2	-0.650	1.232	0.000
C3	0.215	-0.554	1.302
C4	0.215	-0.554	-1.302
H5	-0.713	-1.129	1.434
H6	-0.713	-1.129	-1.434
H7	1.058	-1.249	1.302
H8	0.321	0.119	2.156
H9	1.058	-1.249	-1.302
H10	0.321	0.119	-2.156

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3331	1.5135	1.5135	2.1746	2.1746	2.1342	2.1605	2.1342	2.1605
O2	1.3331		2.3733	2.3733	2.7624	2.7624	3.2809	2.6130	3.2809	2.6130
C3	1.5135	2.3733		2.6045	1.0997	2.9456	1.0923	1.0921	2.8236	3.5244
C4	1.5135	2.3733	2.6045		2.9456	1.0997	2.8236	3.5244	1.0923	1.0921
H5	2.1746	2.7624	1.0997	2.9456		2.8671	1.7798	1.7746	3.2605	3.9383
H6	2.1746	2.7624	2.9456	1.0997	2.8671		3.2605	3.9383	1.7798	1.7746
H7	2.1342	3.2809	1.0923	2.8236	1.7798	3.2605		1.7732	2.6031	3.7904
H8	2.1605	2.6130	1.0921	3.5244	1.7746	3.9383	1.7732		3.7904	4.3113
H9	2.1342	3.2809	2.8236	1.0923	3.2605	1.7798	2.6031	3.7904		1.7732
H10	2.1605	2.6130	3.5244	1.0921	3.9383	1.7746	3.7904	4.3113	1.7732

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/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.238
2	O	-0.258
3	C	-0.499
4	C	-0.499
5	H	0.162
6	H	0.162
7	H	0.170
8	H	0.178
9	H	0.170
10	H	0.178

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

	x	y	z	Total
	0.489	-1.622	0.000	1.694
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.946	0.281	-0.004
y	0.281	-26.643	0.008
z	-0.004	0.008	-22.958

Traceless
	x	y	z
x	-1.145	0.281	-0.004
y	0.281	-2.191	0.008
z	-0.004	0.008	3.336

Polar
3z²-r²	6.672
x²-y²	0.697
xy	0.281
xz	-0.004
yz	0.008

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

	x	y	z
x	4.494	-0.536	-0.001
y	-0.536	5.279	0.001
z	-0.001	0.001	5.660

<r²> (average value of r²) Å²

<r²>	82.343
(<r²>)^1/2	9.074

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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/6-31G*

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)