CCCBDB calculation results Page

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

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-381.021811
Energy at 298.15K	-381.030595
HF Energy	-380.339383
Nuclear repulsion energy	401.615043

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3089	5.06
2	A'	3306	3080	7.95
3	A'	3296	3070	16.23
4	A'	3285	3060	6.24
5	A'	3274	3050	0.01
6	A'	3255	3032	9.78
7	A'	3156	2940	1.29
8	A'	1826	1701	93.39
9	A'	1710	1593	8.18
10	A'	1687	1571	6.49
11	A'	1609	1499	1.00
12	A'	1598	1488	13.72
13	A'	1563	1457	18.23
14	A'	1509	1406	34.38
15	A'	1444	1345	5.56
16	A'	1326	1235	160.62
17	A'	1324	1233	2.23
18	A'	1289	1201	19.81
19	A'	1236	1152	2.36
20	A'	1169	1089	6.05
21	A'	1162	1082	1.52
22	A'	1101	1026	5.60
23	A'	1073	1000	0.21
24	A'	1006	937	29.52
25	A'	776	723	0.08
26	A'	684	637	0.60
27	A'	614	572	26.90
28	A'	491	457	0.86
29	A'	385	359	1.39
30	A'	234	218	5.47
31	A"	3218	2998	6.76
32	A"	1613	1502	12.78
33	A"	1148	1069	2.80
34	A"	1054	982	0.77
35	A"	1040	969	0.26
36	A"	996	928	2.74
37	A"	920	857	0.37
38	A"	825	768	42.09
39	A"	747	696	50.43
40	A"	653	608	15.06
41	A"	455	424	0.75
42	A"	443	413	0.01
43	A"	206	192	0.40
44	A"	167	156	0.00
45	A"	76	71	3.32

Unscaled Zero Point Vibrational Energy (zpe) 31630.6 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 29467.1 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 CID/3-21G

A	B	C
0.12275	0.04077	0.03078

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

Geometric Data calculated at CID/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.568	2.267	0.000
C2	0.156	1.700	0.000
C3	0.000	0.208	0.000
O4	-0.831	2.432	0.000
C5	1.080	-0.674	0.000
C6	-1.301	-0.299	0.000
C7	0.860	-2.049	0.000
C8	-1.523	-1.669	0.000
C9	-0.440	-2.548	0.000
H10	1.497	3.351	0.000
H11	2.113	1.939	0.885
H12	2.113	1.939	-0.885
H13	2.093	-0.301	0.000
H14	-2.121	0.402	0.000
H15	1.699	-2.728	0.000
H16	-2.532	-2.053	0.000
H17	-0.609	-3.614	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5209	2.5880	2.4038	2.9811	3.8486	4.3739	5.0041	5.2166	1.0863	1.0900	1.0900	2.6210	4.1332	4.9969	5.9553	6.2709
C2	1.5209		1.5004	1.2286	2.5474	2.4736	3.8146	3.7640	4.2894	2.1267	2.1607	2.1607	2.7844	2.6211	4.6892	4.6162	5.3689
C3	2.5880	1.5004		2.3742	1.3943	1.3962	2.4151	2.4167	2.7904	3.4814	2.8713	2.8713	2.1535	2.1299	3.3920	3.3942	3.8701
O4	2.4038	1.2286	2.3742		3.6466	2.7709	4.7893	4.1585	4.9949	2.5023	3.1130	3.1130	4.0017	2.4053	5.7467	4.7965	6.0501
C5	2.9811	2.5474	1.3943	3.6466		2.4106	1.3928	2.7869	2.4130	4.0464	2.9457	2.9457	1.0790	3.3772	2.1454	3.8663	3.3908
C6	3.8486	2.4736	1.3962	2.7709	2.4106		2.7808	1.3877	2.4081	4.5987	4.1768	4.1768	3.3937	1.0786	3.8603	2.1428	3.3869
C7	4.3739	3.8146	2.4151	4.7893	1.3928	2.7808		2.4130	1.3922	5.4376	4.2731	4.2731	2.1394	3.8591	1.0795	3.3915	2.1461
C8	5.0041	3.7640	2.4167	4.1585	2.7869	1.3877	2.4130		1.3949	5.8580	5.1979	5.1979	3.8658	2.1552	3.3918	1.0794	2.1497
C9	5.2166	4.2894	2.7904	4.9949	2.4130	2.4081	1.3922	1.3949		6.2086	5.2376	5.2376	3.3858	3.3950	2.1467	2.1494	1.0797
H10	1.0863	2.1267	3.4814	2.5023	4.0464	4.5987	5.4376	5.8580	6.2086		1.7766	1.7766	3.7001	4.6674	6.0825	6.7402	7.2764
H11	1.0900	2.1607	2.8713	3.1130	2.9457	4.1768	4.2731	5.1979	5.2376	1.7766		1.7697	2.4084	4.5903	4.7683	6.1880	6.2473
H12	1.0900	2.1607	2.8713	3.1130	2.9457	4.1768	4.2731	5.1979	5.2376	1.7766	1.7697		2.4084	4.5903	4.7683	6.1880	6.2473
H13	2.6210	2.7844	2.1535	4.0017	1.0790	3.3937	2.1394	3.8658	3.3858	3.7001	2.4084	2.4084		4.2718	2.4590	4.9452	4.2751
H14	4.1332	2.6211	2.1299	2.4053	3.3772	1.0786	3.8591	2.1552	3.3950	4.6674	4.5903	4.5903	4.2718		4.9386	2.4890	4.2914
H15	4.9969	4.6892	3.3920	5.7467	2.1454	3.8603	1.0795	3.3918	2.1467	6.0825	4.7683	4.7683	2.4590	4.9386		4.2843	2.4720
H16	5.9553	4.6162	3.3942	4.7965	3.8663	2.1428	3.3915	1.0794	2.1494	6.7402	6.1880	6.1880	4.9452	2.4890	4.2843		2.4770
H17	6.2709	5.3689	3.8701	6.0501	3.3908	3.3869	2.1461	2.1497	1.0797	7.2764	6.2473	6.2473	4.2751	4.2914	2.4720	2.4770

picture of acetophenone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.864	C1	C2	O4	121.550
C2	C1	H10	108.153	C2	C1	H11	110.617
C2	C1	H12	110.617	C2	C3	C5	123.249
C2	C3	C6	117.245	C3	C2	O4	120.587
C3	C5	C7	120.115	C3	C5	H13	120.546
C3	C6	C8	120.479	C3	C6	H14	118.210
C5	C3	C6	119.506	C5	C7	C9	120.091
C5	C7	H15	119.865	C6	C8	C9	119.861
C6	C8	H16	120.061	C7	C5	H13	119.339
C7	C9	C8	119.947	C7	C9	H17	119.972
C8	C6	H14	121.311	C8	C9	H17	120.080
C9	C7	H15	120.043	C9	C8	H16	120.078
H10	C1	H11	109.445	H10	C1	H12	109.445
H11	C1	H12	108.548

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃COC₆H₅ (acetophenone)

using model chemistry: CID/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: CID/3-21G

States and conformations

All results from a given calculation for CH₃COC₆H₅ (acetophenone)