CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-381.217102
Energy at 298.15K	-381.225498
HF Energy	-380.333097
Nuclear repulsion energy	397.481327

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 QCISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3084	6.11
2	A'	3173	3075	11.18
3	A'	3163	3066	18.18
4	A'	3152	3055	5.95
5	A'	3142	3045	0.02
6	A'	3132	3036	11.93
7	A'	3036	2943	1.98
8	A'	1678	1626	52.52
9	A'	1616	1566	5.71
10	A'	1595	1545	6.40
11	A'	1545	1497	14.59
12	A'	1535	1488	3.35
13	A'	1493	1447	13.56
14	A'	1449	1404	26.49
15	A'	1382	1339	5.94
16	A'	1266	1227	0.82
17	A'	1261	1222	135.08
18	A'	1236	1197	21.37
19	A'	1182	1146	1.76
20	A'	1117	1082	4.55
21	A'	1107	1073	1.47
22	A'	1052	1019	5.47
23	A'	1019	987	0.25
24	A'	954	925	29.16
25	A'	738	715	0.16
26	A'	653	633	0.47
27	A'	583	565	21.20
28	A'	467	453	0.32
29	A'	368	356	1.30
30	A'	223	216	4.85
31	A"	3098	3002	8.38
32	A"	1561	1513	10.56
33	A"	1096	1062	2.20
34	A"	966	936	1.01
35	A"	948	919	0.23
36	A"	916	888	1.81
37	A"	856	830	0.38
38	A"	766	742	42.29
39	A"	694	672	38.66
40	A"	613	594	11.57
41	A"	425	412	0.71
42	A"	415	403	0.00
43	A"	200	194	0.39
44	A"	157	152	0.02
45	A"	75	72	2.62

Unscaled Zero Point Vibrational Energy (zpe) 30140.0 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 29211.7 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 QCISD/3-21G

A	B	C
0.12003	0.03999	0.03017

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

Geometric Data calculated at QCISD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.547	2.313	0.000
C2	0.131	1.717	0.000
C3	0.000	0.209	0.000
O4	-0.886	2.443	0.000
C5	1.105	-0.664	0.000
C6	-1.307	-0.321	0.000
C7	0.902	-2.057	0.000
C8	-1.511	-1.707	0.000
C9	-0.404	-2.580	0.000
H10	1.455	3.405	0.000
H11	2.101	1.990	0.893
H12	2.101	1.990	-0.893
H13	2.121	-0.271	0.000
H14	-2.142	0.378	0.000
H15	1.759	-2.730	0.000
H16	-2.524	-2.110	0.000
H17	-0.559	-3.659	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5355	2.6108	2.4361	3.0093	3.8828	4.4170	5.0512	5.2675	1.0961	1.0995	1.0995	2.6466	4.1658	5.0471	6.0110	6.3321
C2	1.5355		1.5138	1.2496	2.5726	2.4943	3.8523	3.7986	4.3309	2.1443	2.1798	2.1798	2.8128	2.6391	4.7359	4.6585	5.4207
C3	2.6108	1.5138		2.4031	1.4081	1.4100	2.4392	2.4410	2.8187	3.5110	2.8954	2.8954	2.1746	2.1489	3.4255	3.4279	3.9087
O4	2.4361	1.2496	2.4031		3.6900	2.7958	4.8423	4.1977	5.0465	2.5302	3.1503	3.1503	4.0505	2.4178	5.8101	4.8391	6.1112
C5	3.0093	2.5726	1.4081	3.6900		2.4355	1.4078	2.8164	2.4390	4.0838	2.9722	2.9722	1.0896	3.4099	2.1672	3.9061	3.4261
C6	3.8828	2.4943	1.4100	2.7958	2.4355		2.8092	1.4020	2.4331	4.6372	4.2130	4.2130	3.4278	1.0891	3.8991	2.1643	3.4213
C7	4.4170	3.8523	2.4392	4.8423	1.4078	2.8092		2.4382	1.4068	5.4898	4.3145	4.3145	2.1625	3.8980	1.0899	3.4261	2.1678
C8	5.0512	3.7986	2.4410	4.1977	2.8164	1.4020	2.4382		1.4097	5.9105	5.2459	5.2459	3.9059	2.1787	3.4264	1.0898	2.1717
C9	5.2675	4.3309	2.8187	5.0465	2.4390	2.4331	1.4068	1.4097		6.2671	5.2879	5.2879	3.4218	3.4308	2.1684	2.1713	1.0900
H10	1.0961	2.1443	3.5110	2.5302	4.0838	4.6372	5.4898	5.9105	6.2671		1.7937	1.7937	3.7357	4.7013	6.1423	6.8003	7.3453
H11	1.0995	2.1798	2.8954	3.1503	2.9722	4.2130	4.3145	5.2459	5.2879	1.7937		1.7862	2.4311	4.6265	4.8159	6.2450	6.3076
H12	1.0995	2.1798	2.8954	3.1503	2.9722	4.2130	4.3145	5.2459	5.2879	1.7937	1.7862		2.4311	4.6265	4.8159	6.2450	6.3076
H13	2.6466	2.8128	2.1746	4.0505	1.0896	3.4278	2.1625	3.9059	3.4218	3.7357	2.4311	2.4311		4.3122	2.4855	4.9957	4.3197
H14	4.1658	2.6391	2.1489	2.4178	3.4099	1.0891	3.8980	2.1787	3.4308	4.7013	4.6265	4.6265	4.3122		4.9878	2.5169	4.3364
H15	5.0471	4.7359	3.4255	5.8101	2.1672	3.8991	1.0899	3.4264	2.1684	6.1423	4.8159	4.8159	2.4855	4.9878		4.3276	2.4970
H16	6.0110	4.6585	3.4279	4.8391	3.9061	2.1643	3.4261	1.0898	2.1713	6.8003	6.2450	6.2450	4.9957	2.5169	4.3276		2.5025
H17	6.3321	5.4207	3.9087	6.1112	3.4261	3.4213	2.1678	2.1717	1.0900	7.3453	6.3076	6.3076	4.3197	4.3364	2.4970	2.5025

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.788	C1	C2	O4	121.681
C2	C1	H10	107.983	C2	C1	H11	110.545
C2	C1	H12	110.545	C2	C3	C5	123.350
C2	C3	C6	117.059	C3	C2	O4	120.531
C3	C5	C7	120.045	C3	C5	H13	120.529
C3	C6	C8	120.475	C3	C6	H14	118.039
C5	C3	C6	119.590	C5	C7	C9	120.119
C5	C7	H15	119.845	C6	C8	C9	119.851
C6	C8	H16	120.075	C7	C5	H13	119.426
C7	C9	C8	119.920	C7	C9	H17	119.976
C8	C6	H14	121.485	C8	C9	H17	120.104
C9	C7	H15	120.036	C9	C8	H16	120.074
H10	C1	H11	109.560	H10	C1	H12	109.560
H11	C1	H12	108.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)