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	-308.678591
Energy at 298.15K	-308.686264
HF Energy	-307.607751
Nuclear repulsion energy	318.018342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	3141	8.64
2	A	3250	3088	10.74
3	A	3240	3079	22.92
4	A	3231	3071	7.75
5	A	3221	3061	0.30
6	A	3213	3054	6.95
7	A	3205	3046	2.45
8	A	3193	3034	10.16
9	A	1696	1611	4.18
10	A	1660	1577	1.73
11	A	1634	1553	1.82
12	A	1527	1451	9.79
13	A	1490	1416	1.96
14	A	1470	1398	1.78
15	A	1446	1375	6.79
16	A	1339	1273	1.69
17	A	1315	1250	1.54
18	A	1238	1177	1.39
19	A	1196	1137	0.06
20	A	1173	1115	0.04
21	A	1107	1053	4.41
22	A	1056	1003	0.65
23	A	1036	985	5.16
24	A	1018	968	17.75
25	A	1009	959	0.96
26	A	956	908	0.45
27	A	950	903	0.06
28	A	914	869	31.76
29	A	899	855	0.29
30	A	849	807	0.30
31	A	788	749	0.22
32	A	758	720	51.17
33	A	685	651	12.88
34	A	620	590	0.06
35	A	608	578	0.51
36	A	552	525	3.69
37	A	456	434	4.28
38	A	420	399	2.92
39	A	400	381	0.09
40	A	230	219	0.75
41	A	198	188	1.45
42	A	56	54	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.519	-0.226	-0.068
C2	0.017	1.094	-0.097
C3	-1.362	1.336	-0.030
C4	-2.269	0.266	0.056
C5	-1.784	-1.052	0.069
C6	-0.404	-1.292	0.003
C7	1.964	-0.527	-0.116
C8	2.965	0.339	0.155
H9	0.709	1.935	-0.191
H10	-1.732	2.366	-0.057
H11	-3.344	0.458	0.103
H12	-2.481	-1.893	0.129
H13	-0.029	-2.322	0.015
H14	2.223	-1.561	-0.376
H15	4.009	0.022	0.092
H16	2.772	1.373	0.455

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4125	2.4454	2.8331	2.4499	1.4114	1.4766	2.5205	2.1738	3.4330	3.9270	3.4373	2.1673	2.1867	3.5024	2.8124
C2	1.4125		1.4013	2.4353	2.8056	2.4247	2.5333	3.0535	1.0940	2.1630	3.4265	3.8998	3.4173	3.4633	4.1376	2.8239
C3	2.4454	1.4013		1.4056	2.4270	2.7981	3.8129	4.4438	2.1616	1.0943	2.1726	3.4214	3.8934	4.6225	5.5302	4.1623
C4	2.8331	2.4353	1.4056		1.4037	2.4306	4.3091	5.2347	3.4226	2.1703	1.0940	2.1703	3.4222	4.8683	6.2819	5.1761
C5	2.4499	2.8056	2.4270	1.4037		1.4026	3.7885	4.9488	3.8993	3.4200	2.1715	1.0942	2.1669	4.0639	5.8912	5.1754
C6	1.4114	2.4247	2.7981	2.4306	1.4026		2.4907	3.7458	3.4198	3.8923	3.4237	2.1661	1.0954	2.6677	4.6047	4.1706
C7	1.4766	2.5333	3.8129	4.3091	3.7885	2.4907		1.3514	2.7650	4.6937	5.4031	4.6562	2.6847	1.0974	2.1276	2.1426
C8	2.5205	3.0535	4.4438	5.2347	4.9488	3.7458	1.3514		2.7852	5.1199	6.3105	5.8855	4.0078	2.1079	1.0929	1.0937
H9	2.1738	1.0940	2.1616	3.4226	3.8993	3.4198	2.7650	2.7852		2.4823	4.3242	4.9935	4.3256	3.8151	3.8249	2.2338
H10	3.4330	2.1630	1.0943	2.1703	3.4200	3.8923	4.6937	5.1199	2.4823		2.5028	4.3279	4.9877	5.5828	6.2026	4.6406
H11	3.9270	3.4265	2.1726	1.0940	2.1715	3.4237	5.4031	6.3105	4.3242	2.5028		2.5045	4.3273	5.9419	7.3660	6.1945
H12	3.4373	3.8998	3.4214	2.1703	1.0942	2.1661	4.6562	5.8855	4.9935	4.3279	2.5045		2.4918	4.7430	6.7664	6.1942
H13	2.1673	3.4173	3.8934	3.4222	2.1669	1.0954	2.6847	4.0078	4.3256	4.9877	4.3273	2.4918		2.4092	4.6692	4.6574
H14	2.1867	3.4633	4.6225	4.8683	4.0639	2.6677	1.0974	2.1079	3.8151	5.5828	5.9419	4.7430	2.4092		2.4316	3.0987
H15	3.5024	4.1376	5.5302	6.2819	5.8912	4.6047	2.1276	1.0929	3.8249	6.2026	7.3660	6.7664	4.6692	2.4316		1.8673
H16	2.8124	2.8239	4.1623	5.1761	5.1754	4.1706	2.1426	1.0937	2.2338	4.6406	6.1945	6.1942	4.6574	3.0987	1.8673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.703	C1	C2	H9	119.740
C1	C6	C5	121.053	C1	C6	H13	119.124
C1	C7	C8	126.006	C1	C7	H14	115.537
C2	C1	C6	118.327	C2	C1	C7	122.513
C2	C3	C4	120.366	C2	C3	H10	119.658
C3	C2	H9	119.547	C3	C4	C5	119.518
C3	C4	H11	120.212	C4	C3	H10	119.972
C4	C5	C6	120.022	C4	C5	H12	120.139
C5	C4	H11	120.268	C5	C6	H13	119.821
C6	C1	C7	119.160	C6	C5	H12	119.838
C7	C8	H15	120.659	C7	C8	H16	122.039
C8	C7	H14	118.443	H15	C8	H16	117.299

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: MP2=FULL/cc-pVDZ

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 C6H5CHCH2 (Styrene)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)