CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
2	1	yes	CS	³A^"

State 1 (¹A₁)

Jump to S2C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-192.936085
Energy at 298.15K	-192.942024
HF Energy	-192.749073
Nuclear repulsion energy	119.058968

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/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	3040	8.01	67.96	0.61	0.75
2	A	3143	2983	0.00	9.44	0.75	0.86
3	A	3085	2928	6.68	194.49	0.01	0.03
4	A	1807	1715	128.38	5.55	0.50	0.67
5	A	1519	1442	24.54	31.82	0.73	0.84
6	A	1516	1439	0.00	31.29	0.75	0.86
7	A	1431	1359	13.31	2.45	0.70	0.82
8	A	1108	1051	0.00	4.83	0.59	0.74
9	A	912	866	0.00	3.93	0.75	0.86
10	A	799	758	0.80	11.93	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	3039	10.09	54.66	0.75	0.86
14	B	3149	2989	21.26	103.67	0.75	0.86
15	B	3078	2922	1.58	0.40	0.75	0.86
16	B	1536	1458	19.87	0.38	0.75	0.86
17	B	1512	1436	0.33	1.45	0.75	0.86
18	B	1434	1361	55.92	4.81	0.75	0.86
19	B	1266	1202	71.53	0.44	0.75	0.86
20	B	1145	1087	3.49	0.03	0.75	0.86
21	B	912	865	5.44	3.98	0.75	0.86
22	B	534	507	15.25	1.83	0.75	0.86
23	B	489	464	0.47	1.17	0.75	0.86
24	B	139	132	0.05	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18676.1 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 17727.3 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/6-31G*

A	B	C
0.33620	0.28324	0.16301

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

Geometric Data calculated at B2PLYP/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	1.403
C3	0.000	1.290	-0.616
C4	0.000	-1.290	-0.616
H5	-0.001	2.142	0.064
H6	0.001	-2.142	0.064
H7	0.880	1.337	-1.265
H8	-0.880	1.337	-1.265
H9	-0.880	-1.337	-1.265
H10	0.880	-1.337	-1.265

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2199	1.5171	1.5171	2.1453	2.1453	2.1585	2.1585	2.1585	2.1585
O2	1.2199		2.3954	2.3954	2.5260	2.5260	3.1112	3.1114	3.1112	3.1114
C3	1.5171	2.3954		2.5800	1.0898	3.4986	1.0950	1.0950	2.8460	2.8455
C4	1.5171	2.3954	2.5800		3.4986	1.0898	2.8460	2.8455	1.0950	1.0950
H5	2.1453	2.5260	1.0898	3.4986		4.2840	1.7859	1.7858	3.8269	3.8269
H6	2.1453	2.5260	3.4986	1.0898	4.2840		3.8269	3.8269	1.7859	1.7858
H7	2.1585	3.1112	1.0950	2.8460	1.7859	3.8269		1.7605	3.2023	2.6741
H8	2.1585	3.1114	1.0950	2.8455	1.7858	3.8269	1.7605		2.6741	3.2009
H9	2.1585	3.1112	2.8460	1.0950	3.8269	1.7859	3.2023	2.6741		1.7605
H10	2.1585	3.1114	2.8455	1.0950	3.8269	1.7858	2.6741	3.2009	1.7605

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.670	C1	C3	H7	110.410
C1	C3	H8	110.408	C1	C4	H6	109.670
C1	C4	H9	110.410	C1	C4	H10	110.408
O2	C1	C3	121.753	O2	C1	C4	121.753
C3	C1	C4	116.494	H5	C3	H7	109.655
H5	C3	H8	109.650	H6	C4	H9	109.655
H6	C4	H10	109.650	H7	C3	H8	107.007
H9	C4	H10	107.007

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.445
2	O	-0.422
3	C	-0.544
4	C	-0.544
5	H	0.188
6	H	0.188
7	H	0.172
8	H	0.172
9	H	0.172
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	-24.020	0.000	0.000
y	0.000	-23.711	0.000
z	0.000	0.000	-28.380

Traceless
	x	y	z
x	2.025	0.000	0.000
y	0.000	2.489	0.000
z	0.000	0.000	-4.514

Polar
3z²-r²	-9.028
x²-y²	-0.309
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	3.950	0.000	0.000
y	0.000	5.236	0.000
z	0.000	0.000	5.691

<r²> (average value of r²) Å²

<r²>	82.138
(<r²>)^1/2	9.063

State 2 (³A^")

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-192.810333
Energy at 298.15K	-192.816258
HF Energy	-192.641132
Nuclear repulsion energy	117.415472

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3016	14.25
2	A'	3134	2975	26.67
3	A'	3036	2882	45.48
4	A'	1549	1470	8.07
5	A'	1525	1448	6.86
6	A'	1447	1374	1.47
7	A'	1309	1243	5.03
8	A'	1133	1076	0.36
9	A'	1003	952	0.13
10	A'	804	763	7.33
11	A'	380	361	1.07
12	A'	321	305	1.78
13	A'	193	183	0.50
14	A"	3177	3015	12.83
15	A"	3134	2975	5.06
16	A"	3033	2879	26.46
17	A"	1529	1451	0.02
18	A"	1513	1436	6.04
19	A"	1423	1351	0.05
20	A"	1164	1105	0.12
21	A"	989	939	2.01
22	A"	983	933	0.10
23	A"	359	340	3.44
24	A"	187	177	0.08

Unscaled Zero Point Vibrational Energy (zpe) 18251.6 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 17324.4 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/6-31G*

A	B	C
0.34056	0.27232	0.16379

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.182	0.272	0.000
O2	-0.544	1.278	0.000
C3	0.182	-0.591	1.295
C4	0.182	-0.591	-1.295
H5	-0.834	-0.678	1.690
H6	-0.834	-0.678	-1.690
H7	0.573	-1.585	1.124
H8	0.803	-0.117	2.059
H9	0.573	-1.585	-1.124
H10	0.803	-0.117	-2.059

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2400	1.5569	1.5569	2.1889	2.1889	2.2061	2.1851	2.2061	2.1851
O2	1.2400		2.3870	2.3870	2.6011	2.6011	3.2722	2.8279	3.2722	2.8279
C3	1.5569	2.3870		2.5907	1.0930	3.1548	1.0818	1.0923	2.6445	3.4437
C4	1.5569	2.3870	2.5907		3.1548	1.0930	2.6445	3.4437	1.0818	1.0923
H5	2.1889	2.6011	1.0930	3.1548		3.3807	1.7670	1.7687	3.2743	4.1287
H6	2.1889	2.6011	3.1548	1.0930	3.3807		3.2743	4.1287	1.7670	1.7687
H7	2.2061	3.2722	1.0818	2.6445	1.7670	3.2743		1.7556	2.2477	3.5123
H8	2.1851	2.8279	1.0923	3.4437	1.7687	4.1287	1.7556		3.5123	4.1170
H9	2.2061	3.2722	2.6445	1.0818	3.2743	1.7670	2.2477	3.5123		1.7556
H10	2.1851	2.8279	3.4437	1.0923	4.1287	1.7687	3.5123	4.1170	1.7556

picture of Acetone state 2 conformation 1

More geometry information

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.260
2	O	-0.274
3	C	-0.505
4	C	-0.505
5	H	0.164
6	H	0.164
7	H	0.170
8	H	0.178
9	H	0.170
10	H	0.178

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.496	-0.536	0.000
y	-0.536	5.281	0.000
z	0.000	0.000	5.662

<r²> (average value of r²) Å²

<r²>	82.409
(<r²>)^1/2	9.078

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP/6-31G*

States and conformations

State 1 (¹A₁)

State 2 (³A^")

	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/6-31G*

States and conformations

State 1 (1A1)

State 2 (3A")

All results from a given calculation for CH₃COCH₃ (Acetone)

State 1 (¹A₁)

State 2 (³A^")