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 PBE1PBE/6-31G*

	hartrees
Energy at 0K	-192.926111
Energy at 298.15K	-192.932003
HF Energy	-192.926111
Nuclear repulsion energy	119.404990

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 PBE1PBE/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	3200	3041	6.02	70.84	0.61	0.75
2	A	3139	2983	0.00	10.05	0.75	0.86
3	A	3076	2923	5.20	204.31	0.01	0.02
4	A	1861	1769	161.04	6.75	0.46	0.63
5	A	1495	1421	25.51	30.51	0.73	0.84
6	A	1490	1416	0.00	30.61	0.75	0.86
7	A	1407	1337	18.30	3.01	0.69	0.82
8	A	1094	1040	0.09	4.05	0.56	0.72
9	A	890	846	0.00	3.56	0.75	0.86
10	A	808	768	0.78	10.94	0.16	0.28
11	A	377	359	1.33	0.35	0.50	0.66
12	A	40	38	0.00	0.07	0.75	0.86
13	B	3199	3040	8.65	55.76	0.75	0.86
14	B	3145	2989	15.60	105.59	0.75	0.86
15	B	3070	2917	0.95	0.57	0.75	0.86
16	B	1513	1438	23.74	0.36	0.75	0.86
17	B	1485	1411	0.28	1.63	0.75	0.86
18	B	1415	1345	80.09	4.99	0.75	0.86
19	B	1259	1196	67.21	0.71	0.75	0.86
20	B	1131	1074	5.47	0.01	0.75	0.86
21	B	900	856	3.77	3.40	0.75	0.86
22	B	534	508	14.82	1.64	0.75	0.86
23	B	489	465	0.19	1.07	0.75	0.86
24	B	137	130	0.14	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18576.9 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 17653.6 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 PBE1PBE/6-31G*

A	B	C
0.33851	0.28497	0.16413

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

Geometric Data calculated at PBE1PBE/6-31G*

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	1.397
C3	0.000	1.285	-0.613
C4	0.000	-1.285	-0.613
H5	0.000	2.141	0.064
H6	-0.000	-2.141	0.064
H7	0.880	1.332	-1.265
H8	-0.881	1.332	-1.265
H9	-0.880	-1.332	-1.265
H10	0.881	-1.332	-1.265

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2118	1.5126	1.5126	2.1448	2.1448	2.1567	2.1567	2.1567	2.1567
O2	1.2118		2.3853	2.3853	2.5223	2.5223	3.1041	3.1038	3.1041	3.1038
C3	1.5126	2.3853		2.5703	1.0914	3.4928	1.0967	1.0967	2.8369	2.8373
C4	1.5126	2.3853	2.5703		3.4928	1.0914	2.8369	2.8373	1.0967	1.0967
H5	2.1448	2.5223	1.0914	3.4928		4.2828	1.7881	1.7881	3.8217	3.8217
H6	2.1448	2.5223	3.4928	1.0914	4.2828		3.8217	3.8217	1.7881	1.7881
H7	2.1567	3.1041	1.0967	2.8369	1.7881	3.8217		1.7607	3.1923	2.6637
H8	2.1567	3.1038	1.0967	2.8373	1.7881	3.8217	1.7607		2.6637	3.1936
H9	2.1567	3.1041	2.8369	1.0967	3.8217	1.7881	3.1923	2.6637		1.7607
H10	2.1567	3.1038	2.8373	1.0967	3.8217	1.7881	2.6637	3.1936	1.7607

picture of Acetone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.853	C1	C3	H7	110.480
C1	C3	H8	110.479	C1	C4	H6	109.853
C1	C4	H9	110.480	C1	C4	H10	110.479
O2	C1	C3	121.826	O2	C1	C4	121.826
C3	C1	C4	116.348	H5	C3	H7	109.601
H5	C3	H8	109.601	H6	C4	H9	109.601
H6	C4	H10	109.601	H7	C3	H8	106.775
H9	C4	H10	106.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.452
2	O	-0.427
3	C	-0.611
4	C	-0.611
5	H	0.210
6	H	0.210
7	H	0.194
8	H	0.194
9	H	0.194
10	H	0.194

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	-2.856	2.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.826	-0.000	0.000
y	-0.000	-23.342	0.000
z	0.000	0.000	-28.061

Traceless
	x	y	z
x	1.876	-0.000	0.000
y	-0.000	2.602	0.000
z	0.000	0.000	-4.478

Polar
3z²-r²	-8.955
x²-y²	-0.484
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	3.978	0.000	0.000
y	0.000	5.311	0.000
z	0.000	0.000	5.719

<r²> (average value of r²) Å²

<r²>	81.576
(<r²>)^1/2	9.032

State 2 (³A^")

Jump to S1C1

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-192.808008
Energy at 298.15K	-192.813889
HF Energy	-192.808008
Nuclear repulsion energy	117.692845

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3013	10.78
2	A'	3123	2968	23.48
3	A'	3020	2870	46.99
4	A'	1528	1452	8.94
5	A'	1497	1423	8.75
6	A'	1425	1354	1.79
7	A'	1321	1256	6.39
8	A'	1111	1056	0.50
9	A'	1004	954	0.04
10	A'	812	772	7.87
11	A'	371	352	1.34
12	A'	316	300	2.13
13	A'	187	178	0.53
14	A"	3170	3013	12.30
15	A"	3125	2969	4.07
16	A"	3015	2865	31.79
17	A"	1503	1429	0.07
18	A"	1485	1411	7.25
19	A"	1398	1328	0.00
20	A"	1171	1112	0.01
21	A"	973	925	1.04
22	A"	968	920	0.99
23	A"	353	335	2.73
24	A"	185	176	0.11

Unscaled Zero Point Vibrational Energy (zpe) 18115.4 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 17215.1 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 PBE1PBE/6-31G*

A	B	C
0.34220	0.27382	0.16453

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.209	0.213	0.000
O2	-0.631	1.238	0.000
C3	0.209	-0.555	1.299
C4	0.209	-0.555	-1.299
H5	-0.728	-1.117	1.444
H6	-0.728	-1.117	-1.444
H7	1.041	-1.265	1.290
H8	0.335	0.118	2.153
H9	1.041	-1.265	-1.290
H10	0.335	0.118	-2.153

Atom - Atom Distances (Å)

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3252	1.5087	1.5087	2.1755	2.1755	2.1312	2.1585	2.1312	2.1585
O2	1.3252		2.3677	2.3677	2.7646	2.7646	3.2751	2.6123	3.2751	2.6123
C3	1.5087	2.3677		2.5974	1.1022	2.9527	1.0944	1.0942	2.8108	3.5185
C4	1.5087	2.3677	2.5974		2.9527	1.1022	2.8108	3.5185	1.0944	1.0942
H5	2.1755	2.7646	1.1022	2.9527		2.8888	1.7823	1.7768	3.2606	3.9490
H6	2.1755	2.7646	2.9527	1.1022	2.8888		3.2606	3.9490	1.7823	1.7768
H7	2.1312	3.2751	1.0944	2.8108	1.7823	3.2606		1.7755	2.5806	3.7766
H8	2.1585	2.6123	1.0942	3.5185	1.7768	3.9490	1.7755		3.7766	4.3053
H9	2.1312	3.2751	2.8108	1.0944	3.2606	1.7823	2.5806	3.7766		1.7755
H10	2.1585	2.6123	3.5185	1.0942	3.9490	1.7768	3.7766	4.3053	1.7755

picture of Acetone state 2 conformation 1

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.241
2	O	-0.254
3	C	-0.567
4	C	-0.567
5	H	0.182
6	H	0.182
7	H	0.191
8	H	0.199
9	H	0.191
10	H	0.199

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

	x	y	z	Total
	0.475	-1.637	0.000	1.705
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.730	0.228	0.000
y	0.228	-26.383	0.000
z	0.000	0.000	-22.653

Traceless
	x	y	z
x	-1.212	0.228	0.000
y	0.228	-2.192	0.000
z	0.000	0.000	3.404

Polar
3z²-r²	6.807
x²-y²	0.653
xy	0.228
xz	0.000
yz	0.000

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

	x	y	z
x	4.530	-0.517	0.000
y	-0.517	5.380	0.000
z	0.000	0.000	5.816

<r²> (average value of r²) Å²

<r²>	81.951
(<r²>)^1/2	9.053

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBE1PBE/6-31G*

States and conformations

State 1 (¹A₁)

State 2 (³A^")

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All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: PBE1PBE/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^")