CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-384.225956
Energy at 298.15K	-384.217153
HF Energy	-382.471233
Nuclear repulsion energy	403.254638

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3400	4.03
2	A'	3382	3382	15.29
3	A'	3370	3370	33.81
4	A'	3358	3358	12.96
5	A'	3344	3344	0.11
6	A'	3316	3316	17.05
7	A'	3199	3199	4.40
8	A'	1984	1984	277.22
9	A'	1804	1804	19.17
10	A'	1779	1779	7.76
11	A'	1659	1659	0.67
12	A'	1609	1609	7.55
13	A'	1603	1603	23.77
14	A'	1534	1534	45.07
15	A'	1459	1459	5.85
16	A'	1389	1389	175.32
17	A'	1339	1339	3.78
18	A'	1294	1294	10.03
19	A'	1224	1224	5.83
20	A'	1189	1189	4.13
21	A'	1178	1178	0.44
22	A'	1122	1122	2.21
23	A'	1087	1087	0.60
24	A'	1042	1042	26.41
25	A'	792	792	0.90
26	A'	673	673	1.09
27	A'	640	640	37.01
28	A'	496	496	1.21
29	A'	389	389	0.85
30	A'	235	235	5.62
31	A"	3265	3265	16.14
32	A"	1617	1617	8.84
33	A"	1152	1152	1.59
34	A"	1119	1119	0.23
35	A"	1098	1098	0.40
36	A"	1049	1049	2.42
37	A"	954	954	0.18
38	A"	850	850	37.65
39	A"	763	763	33.91
40	A"	655	655	15.72
41	A"	470	470	0.01
42	A"	453	453	0.00
43	A"	195	195	0.05
44	A"	169	169	0.12
45	A"	61	61	4.20

Unscaled Zero Point Vibrational Energy (zpe) 32379.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32379.3 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 CBS-Q

A	B	C
0.12199	0.04035	0.03049

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

Geometric Data calculated at CBS-Q

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.707	2.171	0.000
C2	0.271	1.686	0.000
C3	0.000	0.208	0.000
O4	-0.630	2.467	0.000
C5	1.018	-0.741	0.000
C6	-1.327	-0.219	0.000
C7	0.717	-2.096	0.000
C8	-1.630	-1.569	0.000
C9	-0.606	-2.509	0.000
H10	1.705	3.254	0.000
H11	2.238	1.811	0.879
H12	2.238	1.811	-0.879
H13	2.051	-0.437	0.000
H14	-2.109	0.520	0.000
H15	1.513	-2.823	0.000
H16	-2.658	-1.891	0.000
H17	-0.841	-3.562	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5163	2.6012	2.3557	2.9920	3.8628	4.3796	5.0121	5.2206	1.0835	1.0881	1.0881	2.6298	4.1576	4.9972	5.9628	6.2734
C2	1.5163		1.5020	1.1921	2.5390	2.4865	3.8074	3.7689	4.2857	2.1256	2.1588	2.1588	2.7701	2.6494	4.6763	4.6228	5.3640
C3	2.6012	1.5020		2.3447	1.3919	1.3946	2.4127	2.4114	2.7844	3.4908	2.8901	2.8901	2.1501	2.1317	3.3874	3.3872	3.8628
O4	2.3557	1.1921	2.3447		3.6062	2.7752	4.7569	4.1580	4.9763	2.4641	3.0706	3.0706	3.9518	2.4446	5.7069	4.8066	6.0325
C5	2.9920	2.5390	1.3919	3.6062		2.4029	1.3878	2.7742	2.4012	4.0537	2.9622	2.9622	1.0769	3.3716	2.1398	3.8522	3.3785
C6	3.8628	2.4865	1.3946	2.7752	2.4029		2.7749	1.3833	2.4012	4.6111	4.1966	4.1966	3.3856	1.0758	3.8528	2.1366	3.3779
C7	4.3796	3.8074	2.4127	4.7569	1.3878	2.7749		2.4048	1.3861	5.4402	4.2837	4.2837	2.1289	3.8505	1.0779	3.3816	2.1394
C8	5.0121	3.7689	2.4114	4.1580	2.7742	1.3833	2.4048		1.3899	5.8639	5.2116	5.2116	3.8510	2.1437	3.3830	1.0780	2.1432
C9	5.2206	4.2857	2.7844	4.9763	2.4012	2.4012	1.3861	1.3899		6.2097	5.2471	5.2471	3.3700	3.3820	2.1416	2.1437	1.0784
H10	1.0835	2.1256	3.4908	2.4641	4.0537	4.6111	5.4402	5.8639	6.2097		1.7717	1.7717	3.7069	4.6926	6.0799	6.7462	7.2761
H11	1.0881	2.1588	2.8901	3.0706	2.9622	4.1966	4.2837	5.2116	5.2471	1.7717		1.7579	2.4208	4.6192	4.7721	6.2013	6.2550
H12	1.0881	2.1588	2.8901	3.0706	2.9622	4.1966	4.2837	5.2116	5.2471	1.7717	1.7579		2.4208	4.6192	4.7721	6.2013	6.2550
H13	2.6298	2.7701	2.1501	3.9518	1.0769	3.3856	2.1289	3.8510	3.3700	3.7069	2.4208	2.4208		4.2684	2.4462	4.9290	4.2581
H14	4.1576	2.6494	2.1317	2.4446	3.3716	1.0758	3.8505	2.1437	3.3820	4.6926	4.6192	4.6192	4.2684		4.9284	2.4729	4.2746
H15	4.9972	4.6763	3.3874	5.7069	2.1398	3.8528	1.0779	3.3830	2.1416	6.0799	4.7721	4.7721	2.4462	4.9284		4.2739	2.4667
H16	5.9628	4.6228	3.3872	4.8066	3.8522	2.1366	3.3816	1.0780	2.1437	6.7462	6.2013	6.2013	4.9290	2.4729	4.2739		2.4692
H17	6.2734	5.3640	3.8628	6.0325	3.3785	3.3779	2.1394	2.1432	1.0784	7.2761	6.2550	6.2550	4.2581	4.2746	2.4667	2.4692

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.039	C1	C2	O4	120.400
C2	C1	H10	108.548	C2	C1	H11	110.905
C2	C1	H12	110.905	C2	C3	C5	122.608
C2	C3	C6	118.233	C3	C2	O4	120.561
C3	C5	C7	120.456	C3	C5	H13	120.596
C3	C6	C8	120.465	C3	C6	H14	118.720
C5	C3	C6	119.159	C5	C7	C9	119.910
C5	C7	H15	119.890	C6	C8	C9	119.956
C6	C8	H16	119.967	C7	C5	H13	118.948
C7	C9	C8	120.054	C7	C9	H17	119.952
C8	C6	H14	120.815	C8	C9	H17	119.994
C9	C7	H15	120.200	C9	C8	H16	120.077
H10	C1	H11	109.346	H10	C1	H12	109.346
H11	C1	H12	107.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)