CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-346.404589
Energy at 298.15K	-346.413338
Nuclear repulsion energy	344.255203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3100	5.64
2	A'	3127	3094	21.90
3	A'	3119	3087	29.68
4	A'	3103	3071	14.56
5	A'	3096	3063	2.63
6	A'	3077	3045	25.18
7	A'	2933	2902	60.38
8	A'	1611	1594	66.69
9	A'	1589	1573	18.00
10	A'	1492	1476	66.45
11	A'	1474	1459	52.19
12	A'	1450	1435	6.57
13	A'	1437	1422	7.42
14	A'	1360	1346	14.69
15	A'	1303	1289	1.44
16	A'	1249	1236	202.49
17	A'	1177	1165	5.77
18	A'	1165	1153	14.71
19	A'	1149	1137	3.06
20	A'	1078	1067	11.25
21	A'	1045	1034	51.07
22	A'	1021	1010	2.52
23	A'	983	972	0.66
24	A'	781	773	14.31
25	A'	609	603	0.43
26	A'	546	540	5.62
27	A'	436	431	1.09
28	A'	253	251	2.34
29	A"	2992	2961	48.07
30	A"	1460	1444	8.57
31	A"	1142	1130	0.18
32	A"	929	919	0.22
33	A"	905	896	0.05
34	A"	848	839	9.42
35	A"	787	779	0.00
36	A"	735	727	61.24
37	A"	677	670	27.40
38	A"	500	495	11.09
39	A"	409	405	0.00
40	A"	280	277	0.32
41	A"	208	206	0.23
42	A"	100	99	4.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.535	0.000
C2	0.931	-0.517	0.000
C3	0.475	-1.843	0.000
C4	-0.891	-2.133	0.000
C5	-1.814	-1.077	0.000
C6	-1.377	0.246	0.000
O7	0.326	1.865	0.000
C8	1.709	2.203	0.000
H9	2.005	-0.320	0.000
H10	1.208	-2.655	0.000
H11	-1.237	-3.170	0.000
H12	-2.888	-1.286	0.000
H13	-2.082	1.082	0.000
H14	1.747	3.299	0.000
H15	2.222	1.821	0.900
H16	2.222	1.821	-0.900

	C1	C2	C3	C4	C5	C6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4049	2.4248	2.8128	2.4266	1.4074	1.3695	2.3880	2.1791	3.4111	3.9058	3.4141	2.1528	3.2702	2.7208	2.7208
C2	1.4049		1.4020	2.4352	2.8015	2.4313	2.4577	2.8294	1.0917	2.1559	3.4257	3.8953	3.4111	3.9028	2.8187	2.8187
C3	2.4248	1.4020		1.3962	2.4138	2.7920	3.7109	4.2300	2.1588	1.0940	2.1658	3.4083	3.8847	5.2973	4.1578	4.1578
C4	2.8128	2.4352	1.3962		1.4029	2.4285	4.1793	5.0558	3.4164	2.1625	1.0930	2.1688	3.4283	6.0390	5.1124	5.1124
C5	2.4266	2.8015	2.4138	1.4029		1.3931	3.6380	4.8133	3.8930	3.4092	2.1713	1.0939	2.1749	5.6420	5.0497	5.0497
C6	1.4074	2.4313	2.7920	2.4285	1.3931		2.3503	3.6543	3.4290	3.8860	3.4189	2.1517	1.0930	4.3686	4.0309	4.0309
O7	1.3695	2.4577	3.7109	4.1793	3.6380	2.3503		1.4230	2.7548	4.6053	5.2719	4.5014	2.5329	2.0189	2.0992	2.0992
C8	2.3880	2.8294	4.2300	5.0558	4.8133	3.6543	1.4230		2.5401	4.8842	6.1274	5.7710	3.9534	1.0968	1.1047	1.1047
H9	2.1791	1.0917	2.1588	3.4164	3.8930	3.4290	2.7548	2.5401		2.4678	4.3163	4.9869	4.3204	3.6281	2.3323	2.3323
H10	3.4111	2.1559	1.0940	2.1625	3.4092	3.8860	4.6053	4.8842	2.4678		2.4980	4.3180	4.9786	5.9789	4.6772	4.6772
H11	3.9058	3.4257	2.1658	1.0930	2.1713	3.4189	5.2719	6.1274	4.3163	2.4980		2.5045	4.3346	7.1242	6.1387	6.1387
H12	3.4141	3.8953	3.4083	2.1688	1.0939	2.1517	4.5014	5.7710	4.9869	4.3180	2.5045		2.5013	6.5201	6.0480	6.0480
H13	2.1528	3.4111	3.8847	3.4283	2.1749	1.0930	2.5329	3.9534	4.3204	4.9786	4.3346	2.5013		4.4253	4.4594	4.4594
H14	3.2702	3.9028	5.2973	6.0390	5.6420	4.3686	2.0189	1.0968	3.6281	5.9789	7.1242	6.5201	4.4253		1.7949	1.7949
H15	2.7208	2.8187	4.1578	5.1124	5.0497	4.0309	2.0992	1.1047	2.3323	4.6772	6.1387	6.0480	4.4594	1.7949		1.8004
H16	2.7208	2.8187	4.1578	5.1124	5.0497	4.0309	2.0992	1.1047	2.3323	4.6772	6.1387	6.0480	4.4594	1.7949	1.8004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.512	C1	C2	H9	121.075
C1	C6	C5	120.105	C1	C6	H13	118.316
C1	O7	C8	117.535	C2	C1	C6	119.664
C2	C1	O7	124.710	C2	C3	C4	120.979
C2	C3	H10	118.961	C3	C2	H9	119.413
C3	C4	C5	119.158	C3	C4	H11	120.446
C4	C3	H10	120.059	C4	C5	C6	120.582
C4	C5	H12	120.096	C5	C4	H11	120.396
C5	C6	H13	121.579	C6	C1	O7	115.626
C6	C5	H12	119.323	O7	C8	H14	105.759
O7	C8	H15	111.680	O7	C8	H16	111.680
H14	C8	H15	109.240	H14	C8	H16	109.240
H15	C8	H16	109.152

All results from a given calculation for C₆H₅OCH₃ (Anisole)

using model chemistry: PBEPBE/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

Number	Element	Mulliken
1	C	0.241
2	C	-0.271
3	C	-0.189
4	C	-0.193
5	C	-0.191
6	C	-0.219
7	O	-0.299
8	C	-0.503
9	H	0.205
10	H	0.185
11	H	0.183
12	H	0.186
13	H	0.195
14	H	0.233
15	H	0.218
16	H	0.218

	x	y	z	Total
	1.345	0.259	0.000	1.369
CHELPG
AIM
ESP

	x	y	z
x	13.852	1.677	0.000
y	1.677	15.234	0.000
z	0.000	0.000	6.013

<r²>	276.150
(<r²>)^1/2	16.618

All results from a given calculation for C6H5OCH3 (Anisole)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₆H₅OCH₃ (Anisole)