CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	3	no

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-345.426082
Energy at 298.15K
HF Energy	-345.094681
Nuclear repulsion energy	296.085168

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	3205	3042	7.06
2	A	3151	2991	5.61
3	A	3118	2959	2.67
4	A	3083	2926	0.33
5	A	1807	1715	16.67
6	A	1523	1446	5.60
7	A	1521	1444	16.05
8	A	1508	1431	7.20
9	A	1432	1359	6.43
10	A	1300	1234	27.03
11	A	1168	1108	1.57
12	A	1100	1044	0.61
13	A	962	913	1.18
14	A	802	762	0.20
15	A	631	599	1.29
16	A	489	464	6.91
17	A	323	306	0.78
18	A	175	167	0.13
19	A	147	139	0.90
20	A	61	58	7.16
21	B	3205	3042	7.33
22	B	3186	3024	6.03
23	B	3150	2990	1.10
24	B	3083	2926	3.00
25	B	1783	1693	248.61
26	B	1521	1444	0.80
27	B	1516	1439	26.97
28	B	1433	1360	81.77
29	B	1283	1218	114.57
30	B	1218	1156	151.61
31	B	1083	1028	6.10
32	B	1024	972	0.66
33	B	915	869	18.12
34	B	814	773	8.62
35	B	548	520	25.77
36	B	499	474	1.30
37	B	415	394	1.25
38	B	175	166	0.36
39	B	56	53	11.21

Unscaled Zero Point Vibrational Energy (zpe) 27205.2 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 25823.1 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 B2PLYP/6-31G*

A	B	C
0.13637	0.06576	0.05172

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	1.020
C2	0.000	1.230	0.107
C3	0.000	-1.230	0.107
C4	-1.357	1.750	-0.302
C5	1.357	-1.750	-0.302
O6	1.049	1.706	-0.295
O7	-1.049	-1.706	-0.295
H8	-0.898	-0.031	1.639
H9	0.898	0.031	1.639
H10	-1.249	2.511	-1.075
H11	-1.975	0.921	-0.661
H12	-1.867	2.179	0.567
H13	1.249	-2.511	-1.075
H14	1.975	-0.921	-0.661
H15	1.867	-2.179	0.567

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5322	1.5322	2.5793	2.5793	2.3956	2.3956	1.0916	1.0916	3.5006	2.7528	2.9048	3.5006	2.7528	2.9048
C2	1.5322		2.4608	1.5097	3.3001	1.2198	3.1436	2.1786	2.1434	2.1440	2.1421	2.1439	4.1175	3.0200	3.9140
C3	1.5322	2.4608		3.3001	1.5097	3.1436	1.2198	2.1434	2.1786	4.1175	3.0200	3.9140	2.1440	2.1421	2.1439
C4	2.5793	1.5097	3.3001		4.4288	2.4066	3.4692	2.6744	3.4371	1.0898	1.0946	1.0953	5.0538	4.2857	5.1559
C5	2.5793	3.3001	1.5097	4.4288		3.4692	2.4066	3.4371	2.6744	5.0538	4.2857	5.1559	1.0898	1.0946	1.0953
O6	2.3956	1.2198	3.1436	2.4066	3.4692		4.0049	3.2480	2.5630	2.5569	3.1460	3.0771	4.2927	2.8092	4.0621
O7	2.3956	3.1436	1.2198	3.4692	2.4066	4.0049		2.5630	3.2480	4.2927	2.8092	4.0621	2.5569	3.1460	3.0771
H8	1.0916	2.1786	2.1434	2.6744	3.4371	3.2480	2.5630		1.7980	3.7352	2.7128	2.6403	4.2580	3.7875	3.6621
H9	1.0916	2.1434	2.1786	3.4371	2.6744	2.5630	3.2480	1.7980		4.2580	3.7875	3.6621	3.7352	2.7128	2.6403
H10	3.5006	2.1440	4.1175	1.0898	5.0538	2.5569	4.2927	3.7352	4.2580		1.7963	1.7854	5.6085	4.7270	5.8649
H11	2.7528	2.1421	3.0200	1.0946	4.2857	3.1460	2.8092	2.7128	3.7875	1.7963		1.7614	4.7270	4.3590	5.0872
H12	2.9048	2.1439	3.9140	1.0953	5.1559	3.0771	4.0621	2.6403	3.6621	1.7854	1.7614		5.8649	5.0872	5.7384
H13	3.5006	4.1175	2.1440	5.0538	1.0898	4.2927	2.5569	4.2580	3.7352	5.6085	4.7270	5.8649		1.7963	1.7854
H14	2.7528	3.0200	2.1421	4.2857	1.0946	2.8092	3.1460	3.7875	2.7128	4.7270	4.3590	5.0872	1.7963		1.7614
H15	2.9048	3.9140	2.1439	5.1559	1.0953	4.0621	3.0771	3.6621	2.6403	5.8649	5.0872	5.7384	1.7854	1.7614

picture of Acetylacetone state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.971	C1	C2	O6	120.613
C1	C3	C5	115.971	C1	C3	O7	120.613
C2	C1	C3	106.836	C2	C1	H8	111.149
C2	C1	H9	108.383	C2	C4	H10	110.081
C2	C4	H11	109.644	C2	C4	H12	109.742
C3	C1	H8	108.383	C3	C1	H9	111.149
C3	C5	H13	110.081	C3	C5	H14	109.644
C3	C5	H15	109.742	C4	C2	O6	123.344
C5	C3	O7	123.344	H8	C1	H9	110.879
H10	C4	H11	110.635	H10	C4	H12	109.592
H11	C4	H12	107.095	H13	C5	H14	110.635
H13	C5	H15	109.592	H14	C5	H15	107.095

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.446
2	C	0.471
3	C	0.471
4	C	-0.554
5	C	-0.554
6	O	-0.472
7	O	-0.472
8	H	0.194
9	H	0.194
10	H	0.195
11	H	0.206
12	H	0.183
13	H	0.195
14	H	0.206
15	H	0.183

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	8.916	-0.162	0.000
y	-0.162	8.806	0.000
z	0.000	0.000	6.738

<r²> (average value of r²) Å²

<r²>	229.506
(<r²>)^1/2	15.149

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B2PLYP/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 ()

Conformer 3 ()