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	-309.491585
Energy at 298.15K	-309.499315
Nuclear repulsion energy	320.886386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3118	14.47
2	A'	3243	3078	16.18
3	A'	3232	3068	35.03
4	A'	3224	3061	10.26
5	A'	3215	3052	1.24
6	A'	3207	3044	9.52
7	A'	3201	3039	1.55
8	A'	3181	3019	16.46
9	A'	1743	1655	7.92
10	A'	1693	1608	1.65
11	A'	1668	1583	2.13
12	A'	1558	1479	10.40
13	A'	1510	1433	4.41
14	A'	1486	1410	5.96
15	A'	1391	1321	0.92
16	A'	1371	1302	2.03
17	A'	1337	1270	2.12
18	A'	1250	1187	1.96
19	A'	1217	1156	0.23
20	A'	1194	1134	0.13
21	A'	1133	1075	3.71
22	A'	1078	1023	0.46
23	A'	1053	999	5.97
24	A'	1018	967	0.12
25	A'	797	756	0.13
26	A'	630	598	0.03
27	A'	560	532	5.14
28	A'	450	427	0.08
29	A'	254	241	0.52
30	A"	1042	989	14.64
31	A"	1003	952	0.15
32	A"	976	927	0.02
33	A"	933	886	7.14
34	A"	931	884	36.72
35	A"	860	816	0.39
36	A"	803	762	33.14
37	A"	715	679	32.39
38	A"	658	624	0.01
39	A"	445	423	5.59
40	A"	411	390	0.30
41	A"	206	196	1.64
42	A"	19	18	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.556
C2	-1.006	-0.417
C3	-0.689	-1.766
C4	0.641	-2.177
C5	1.651	-1.224
C6	1.330	0.126
C7	-0.273	1.997
C8	-1.462	2.598
H9	-2.047	-0.115
H10	-1.484	-2.503
H11	0.885	-3.233
H12	2.691	-1.532
H13	2.123	0.868
H14	0.617	2.623
H15	-1.538	3.679
H16	-2.398	2.050

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3999	2.4222	2.8074	2.4278	1.3976	1.4658	2.5116	2.1547	3.4005	3.8917	3.4058	2.1455	2.1566	3.4809	2.8254
C2	1.3999		1.3854	2.4102	2.7765	2.3983	2.5227	3.0499	1.0844	2.1400	3.3921	3.8609	3.3825	3.4462	4.1307	2.8330
C3	2.4222	1.3854		1.3918	2.4014	2.7669	3.7853	4.4322	2.1380	1.0846	2.1517	3.3874	3.8526	4.5787	5.5107	4.1814
C4	2.8074	2.4102	1.3918		1.3884	2.4041	4.2723	5.2179	3.3881	2.1502	1.0843	2.1487	3.3864	4.7996	6.2482	5.2062
C5	2.4278	2.7765	2.4014	1.3884		1.3880	3.7510	4.9296	3.8608	3.3859	2.1506	1.0845	2.1446	3.9829	5.8487	5.2070
C6	1.3976	2.3983	2.7669	2.4041	1.3880		2.4627	3.7292	3.3859	3.8515	3.3893	2.1450	1.0857	2.5959	4.5657	4.1951
C7	1.4658	2.5227	3.7853	4.2723	3.7510	2.4627		1.3334	2.7585	4.6599	5.3565	4.6075	2.6478	1.0881	2.1053	2.1263
C8	2.5116	3.0499	4.4322	5.2179	4.9296	3.7292	1.3334		2.7757	5.1014	6.2864	5.8570	3.9808	2.0800	1.0834	1.0845
H9	2.1547	1.0844	2.1380	3.3881	3.8608	3.3859	2.7585	2.7757		2.4535	4.2804	4.9453	4.2845	3.8205	3.8281	2.1934
H10	3.4005	2.1400	1.0846	2.1502	3.3859	3.8515	4.6599	5.1014	2.4535		2.4791	4.2864	4.9372	5.5399	6.1823	4.6440
H11	3.8917	3.3921	2.1517	1.0843	2.1506	3.3893	5.3565	6.2864	4.2804	2.4791		2.4813	4.2844	5.8622	7.3248	6.2205
H12	3.4058	3.8609	3.3874	2.1487	1.0845	2.1450	4.6075	5.8570	4.9453	4.2864	2.4813		2.4661	4.6430	6.7107	6.2230
H13	2.1455	3.3825	3.8526	3.3864	2.1446	1.0857	2.6478	3.9808	4.2845	4.9372	4.2844	2.4661		2.3118	4.6155	4.6730
H14	2.1566	3.4462	4.5787	4.7996	3.9829	2.5959	1.0881	2.0800	3.8205	5.5399	5.8622	4.6430	2.3118		2.4003	3.0695
H15	3.4809	4.1307	5.5107	6.2482	5.8487	4.5657	2.1053	1.0834	3.8281	6.1823	7.3248	6.7107	4.6155	2.4003		1.8421
H16	2.8254	2.8330	4.1814	5.2062	5.2070	4.1951	2.1263	1.0845	2.1934	4.6440	6.2205	6.2230	4.6730	3.0695	1.8421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.825	C1	C2	H9	119.758
C1	C6	C5	121.281	C1	C6	H13	118.998
C1	C7	C8	127.543	C1	C7	H14	114.412
C2	C1	C6	118.023	C2	C1	C7	123.347
C2	C3	C4	120.415	C2	C3	H10	119.582
C3	C2	H9	119.417	C3	C4	C5	119.478
C3	C4	H11	120.167	C4	C3	H10	120.003
C4	C5	C6	119.978	C4	C5	H12	120.165
C5	C4	H11	120.355	C5	C6	H13	119.720
C6	C1	C7	118.630	C6	C5	H12	119.857
C7	C8	H15	120.827	C7	C8	H16	122.812
C8	C7	H14	118.045	H15	C8	H16	116.361

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B1B95/6-31G*

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	0.120
2	C	-0.189
3	C	-0.161
4	C	-0.156
5	C	-0.157
6	C	-0.208
7	C	-0.130
8	C	-0.382
9	H	0.155
10	H	0.158
11	H	0.158
12	H	0.159
13	H	0.156
14	H	0.153
15	H	0.164
16	H	0.160

	x	y	z	Total
	0.074	-0.160	0.000	0.176
CHELPG
AIM
ESP

	x	y	z
x	14.197	-2.609	0.000
y	-2.609	17.300	0.000
z	0.000	0.000	4.089

<r²>	275.016
(<r²>)^1/2	16.584

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)