CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-384.520515
Energy at 298.15K	-384.528869
HF Energy	-384.520515
Nuclear repulsion energy	402.446146

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3095	7.61
2	A'	3220	3087	15.38
3	A'	3211	3078	23.58
4	A'	3202	3069	7.03
5	A'	3192	3059	0.09
6	A'	3180	3048	12.65
7	A'	3061	2934	2.51
8	A'	1806	1731	184.97
9	A'	1675	1606	20.87
10	A'	1656	1587	7.94
11	A'	1539	1475	1.14
12	A'	1495	1433	20.91
13	A'	1482	1421	11.92
14	A'	1397	1339	81.74
15	A'	1383	1326	3.92
16	A'	1347	1291	2.01
17	A'	1299	1245	171.09
18	A'	1207	1157	12.93
19	A'	1188	1139	0.46
20	A'	1117	1070	8.04
21	A'	1105	1059	1.25
22	A'	1058	1014	6.24
23	A'	1023	981	0.80
24	A'	969	929	24.45
25	A'	750	719	0.99
26	A'	630	604	1.01
27	A'	600	575	26.61
28	A'	467	448	0.69
29	A'	367	352	0.77
30	A'	217	208	4.90
31	A"	3129	2999	8.89
32	A"	1491	1429	13.33
33	A"	1055	1011	1.21
34	A"	1012	970	0.45
35	A"	989	948	0.40
36	A"	945	906	2.51
37	A"	865	829	0.24
38	A"	779	747	36.80
39	A"	710	680	47.05
40	A"	606	581	12.43
41	A"	429	412	0.46
42	A"	414	397	0.01
43	A"	174	167	0.29
44	A"	154	147	0.02
45	A"	63	61	3.30

Unscaled Zero Point Vibrational Energy (zpe) 30443.4 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 29180.0 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 PBE1PBE/6-311G*

A	B	C
0.12392	0.04082	0.03088

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.641	2.207	0.000
C2	0.223	1.690	0.000
C3	0.000	0.211	0.000
O4	-0.716	2.455	0.000
C5	1.047	-0.712	0.000
C6	-1.318	-0.252	0.000
C7	0.780	-2.076	0.000
C8	-1.585	-1.612	0.000
C9	-0.535	-2.526	0.000
H10	1.618	3.295	0.000
H11	2.188	1.858	0.881
H12	2.188	1.858	-0.881
H13	2.078	-0.374	0.000
H14	-2.117	0.481	0.000
H15	1.599	-2.788	0.000
H16	-2.612	-1.963	0.000
H17	-0.742	-3.592	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5093	2.5836	2.3699	2.9788	3.8472	4.3680	4.9984	5.2090	1.0889	1.0943	1.0943	2.6170	4.1352	4.9945	5.9560	6.2695
C2	1.5093		1.4953	1.2110	2.5395	2.4791	3.8064	3.7639	4.2836	2.1266	2.1604	2.1604	2.7748	2.6336	4.6843	4.6238	5.3694
C3	2.5836	1.4953		2.3550	1.3960	1.3968	2.4163	2.4153	2.7892	3.4825	2.8771	2.8771	2.1589	2.1340	3.3988	3.3984	3.8751
O4	2.3699	1.2110	2.3550		3.6246	2.7733	4.7710	4.1583	4.9844	2.4800	3.0929	3.0929	3.9757	2.4205	5.7310	4.8076	6.0470
C5	2.9788	2.5395	1.3960	3.6246		2.4089	1.3892	2.7809	2.4066	4.0480	2.9473	2.9473	1.0854	3.3814	2.1477	3.8665	3.3904
C6	3.8472	2.4791	1.3968	2.7733	2.4089		2.7793	1.3853	2.4049	4.6045	4.1860	4.1860	3.3979	1.0848	3.8649	2.1451	3.3890
C7	4.3680	3.8064	2.4163	4.7710	1.3892	2.7793		2.4096	1.3897	5.4359	4.2702	4.2702	2.1405	3.8638	1.0856	3.3936	2.1487
C8	4.9984	3.7639	2.4153	4.1583	2.7809	1.3853	2.4096		1.3923	5.8594	5.2010	5.2010	3.8662	2.1595	3.3942	1.0857	2.1521
C9	5.2090	4.2836	2.7892	4.9844	2.4066	2.4049	1.3897	1.3923		6.2067	5.2358	5.2358	3.3853	3.3982	2.1501	2.1520	1.0859
H10	1.0889	2.1266	3.4825	2.4800	4.0480	4.6045	5.4359	5.8594	6.2067		1.7798	1.7798	3.6978	4.6761	6.0830	6.7482	7.2805
H11	1.0943	2.1604	2.8771	3.0929	2.9473	4.1860	4.2702	5.2010	5.2358	1.7798		1.7625	2.4020	4.6051	4.7652	6.1983	6.2506
H12	1.0943	2.1604	2.8771	3.0929	2.9473	4.1860	4.2702	5.2010	5.2358	1.7798	1.7625		2.4020	4.6051	4.7652	6.1983	6.2506
H13	2.6170	2.7748	2.1589	3.9757	1.0854	3.3979	2.1405	3.8662	3.3853	3.6978	2.4020	2.4020		4.2812	2.4610	4.9519	4.2794
H14	4.1352	2.6336	2.1340	2.4205	3.3814	1.0848	3.8638	2.1595	3.3982	4.6761	4.6051	4.6051	4.2812		4.9494	2.4939	4.2989
H15	4.9945	4.6843	3.3988	5.7310	2.1477	3.8649	1.0856	3.3942	2.1501	6.0830	4.7652	4.7652	2.4610	4.9494		4.2912	2.4761
H16	5.9560	4.6238	3.3984	4.8076	3.8665	2.1451	3.3936	1.0857	2.1520	6.7482	6.1983	6.1983	4.9519	2.4939	4.2912		2.4796
H17	6.2695	5.3694	3.8751	6.0470	3.3904	3.3890	2.1487	2.1521	1.0859	7.2805	6.2506	6.2506	4.2794	4.2989	2.4761	2.4796

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.601	C1	C2	O4	120.797
C2	C1	H10	108.785	C2	C1	H11	111.147
C2	C1	H12	111.147	C2	C3	C5	122.841
C2	C3	C6	117.962	C3	C2	O4	120.602
C3	C5	C7	120.341	C3	C5	H13	120.403
C3	C6	C8	120.492	C3	C6	H14	118.071
C5	C3	C6	119.197	C5	C7	C9	119.996
C5	C7	H15	119.907	C6	C8	C9	119.953
C6	C8	H16	119.995	C7	C5	H13	119.256
C7	C9	C8	120.021	C7	C9	H17	119.941
C8	C6	H14	121.437	C8	C9	H17	120.038
C9	C7	H15	120.097	C9	C8	H16	120.053
H10	C1	H11	109.220	H10	C1	H12	109.220
H11	C1	H12	107.285

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.794
2	C	0.338
3	C	-0.128
4	O	-0.306
5	C	-0.200
6	C	-0.162
7	C	-0.204
8	C	-0.204
9	C	-0.185
10	H	0.259
11	H	0.253
12	H	0.253
13	H	0.216
14	H	0.231
15	H	0.209
16	H	0.212
17	H	0.211

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

	x	y	z	Total
	1.852	-2.388	0.000	3.022
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.031	5.393	0.000
y	5.393	-53.180	0.000
z	0.000	0.000	-55.487

Traceless
	x	y	z
x	7.302	5.393	0.000
y	5.393	-1.920	0.000
z	0.000	0.000	-5.382

Polar
3z²-r²	-10.764
x²-y²	6.148
xy	5.393
xz	0.000
yz	0.000

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

	x	y	z
x	14.176	0.706	0.000
y	0.706	17.179	0.000
z	0.000	0.000	6.262

<r²> (average value of r²) Å²

<r²>	343.514
(<r²>)^1/2	18.534

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: PBE1PBE/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3COC6H5 (acetophenone)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)