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	-309.510673
Energy at 298.15K	-309.518305
Nuclear repulsion energy	316.624128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3159	15.24
2	A'	3116	3121	17.24
3	A'	3107	3112	35.91
4	A'	3098	3103	18.94
5	A'	3088	3093	0.04
6	A'	3081	3086	9.24
7	A'	3068	3073	3.34
8	A'	3052	3057	17.06
9	A'	1633	1636	10.62
10	A'	1588	1590	0.62
11	A'	1562	1564	2.12
12	A'	1476	1478	7.12
13	A'	1432	1434	3.78
14	A'	1399	1401	3.04
15	A'	1331	1333	0.95
16	A'	1310	1312	2.85
17	A'	1280	1282	1.50
18	A'	1191	1193	1.68
19	A'	1163	1165	0.08
20	A'	1143	1144	0.10
21	A'	1076	1078	3.94
22	A'	1024	1025	0.15
23	A'	1009	1011	5.13
24	A'	982	984	0.06
25	A'	765	766	0.15
26	A'	614	615	0.02
27	A'	545	546	4.77
28	A'	436	437	0.08
29	A'	228	228	0.50
30	A"	1001	1003	9.79
31	A"	974	975	0.33
32	A"	951	952	0.00
33	A"	907	908	1.15
34	A"	885	887	27.14
35	A"	830	831	0.18
36	A"	783	785	18.20
37	A"	694	695	26.10
38	A"	639	640	0.02
39	A"	439	440	4.97
40	A"	402	403	0.13
41	A"	203	203	1.08
42	A"	56	56	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.567
C2	-1.018	-0.424
C3	-0.696	-1.789
C4	0.652	-2.206
C5	1.674	-1.239
C6	1.350	0.129
C7	-0.281	2.020
C8	-1.487	2.632
H9	-2.075	-0.122
H10	-1.501	-2.538
H11	0.901	-3.276
H12	2.729	-1.550
H13	2.154	0.881
H14	0.621	2.656
H15	-1.560	3.728
H16	-2.436	2.076

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4207	2.4569	2.8485	2.4625	1.4190	1.4794	2.5441	2.1861	3.4488	3.9478	3.4539	2.1768	2.1794	3.5247	2.8656
C2	1.4207		1.4031	2.4424	2.8130	2.4317	2.5522	3.0910	1.0988	2.1686	3.4381	3.9126	3.4299	3.4888	4.1867	2.8740
C3	2.4569	1.4031		1.4107	2.4329	2.8044	3.8314	4.4910	2.1639	1.0997	2.1819	3.4328	3.9049	4.6363	5.5843	4.2391
C4	2.8485	2.4424	1.4107		1.4070	2.4370	4.3271	5.2891	3.4320	2.1789	1.0994	2.1777	3.4322	4.8621	6.3325	5.2793
C5	2.4625	2.8130	2.4329	1.4070		1.4060	3.7999	4.9972	3.9117	3.4309	2.1797	1.0997	2.1728	4.0350	5.9268	5.2804
C6	1.4190	2.4317	2.8044	2.4370	1.4060		2.4965	3.7826	3.4337	3.9041	3.4354	2.1731	1.1005	2.6301	4.6278	4.2571
C7	1.4794	2.5522	3.8314	4.3271	3.7999	2.4965		1.3525	2.7935	4.7180	5.4264	4.6692	2.6883	1.1035	2.1340	2.1560
C8	2.5441	3.0910	4.4910	5.2891	4.9972	3.7826	1.3525		2.8153	5.1693	6.3723	5.9380	4.0403	2.1077	1.0987	1.0997
H9	2.1861	1.0988	2.1639	3.4320	3.9117	3.4337	2.7935	2.8153		2.4831	4.3366	5.0114	4.3460	3.8707	3.8838	2.2273
H10	3.4488	2.1686	1.0997	2.1789	3.4309	3.9041	4.7180	5.1693	2.4831		2.5131	4.3439	5.0046	5.6108	6.2658	4.7076
H11	3.9478	3.4381	2.1819	1.0994	2.1797	3.4354	5.4264	6.3723	4.3366	2.5131		2.5145	4.3419	5.9395	7.4241	6.3076
H12	3.4539	3.9126	3.4328	2.1777	1.0997	2.1731	4.6692	5.9380	5.0114	4.3439	2.5145		2.4976	4.7052	6.8008	6.3108
H13	2.1768	3.4299	3.9049	3.4322	2.1728	1.1005	2.6883	4.0403	4.3460	5.0046	4.3419	2.4976		2.3464	4.6800	4.7434
H14	2.1794	3.4888	4.6363	4.8621	4.0350	2.6301	1.1035	2.1077	3.8707	5.6108	5.9395	4.7052	2.3464		2.4297	3.1113
H15	3.5247	4.1867	5.5843	6.3325	5.9268	4.6278	2.1340	1.0987	3.8838	6.2658	7.4241	6.8008	4.6800	2.4297		1.8697
H16	2.8656	2.8740	4.2391	5.2793	5.2804	4.2571	2.1560	1.0997	2.2273	4.7076	6.3076	6.3108	4.7434	3.1113	1.8697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.932	C1	C2	H9	119.828
C1	C6	C5	121.309	C1	C6	H13	118.989
C1	C7	C8	127.837	C1	C7	H14	114.289
C2	C1	C6	117.809	C2	C1	C7	123.279
C2	C3	C4	120.461	C2	C3	H10	119.606
C3	C2	H9	119.240	C3	C4	C5	119.415
C3	C4	H11	120.239	C4	C3	H10	119.933
C4	C5	C6	120.075	C4	C5	H12	120.135
C5	C4	H11	120.346	C5	C6	H13	119.702
C6	C1	C7	118.912	C6	C5	H12	119.790
C7	C8	H15	120.709	C7	C8	H16	122.770
C8	C7	H14	117.873	H15	C8	H16	116.521

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: BLYP/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

Number	Element	Mulliken
1	C	0.068
2	C	0.012
3	C	0.070
4	C	0.057
5	C	0.064
6	C	0.026
7	C	-0.010
8	C	0.061
9	H	-0.065
10	H	-0.053
11	H	-0.054
12	H	-0.053
13	H	-0.065
14	H	-0.054
15	H	0.000
16	H	-0.004

	x	y	z	Total
	0.077	-0.183	0.000	0.198
CHELPG
AIM
ESP

	x	y	z
x	15.555	-2.940	-0.001
y	-2.940	19.430	-0.002
z	-0.001	-0.002	4.791

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)