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	-309.345654
Energy at 298.15K	-309.353211
HF Energy	-309.345654
Nuclear repulsion energy	319.219284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3126	9.98
2	A'	3126	3089	13.13
3	A'	3117	3079	27.86
4	A'	3109	3071	7.78
5	A'	3099	3062	0.46
6	A'	3092	3055	7.41
7	A'	3080	3043	3.08
8	A'	3064	3027	14.02
9	A'	1640	1620	14.88
10	A'	1599	1580	0.72
11	A'	1575	1556	2.59
12	A'	1485	1467	9.02
13	A'	1440	1423	4.91
14	A'	1407	1390	5.12
15	A'	1347	1331	1.08
16	A'	1315	1299	2.84
17	A'	1283	1268	1.19
18	A'	1200	1186	2.11
19	A'	1167	1153	0.13
20	A'	1147	1133	0.13
21	A'	1083	1070	5.32
22	A'	1030	1018	0.91
23	A'	1010	998	5.79
24	A'	990	978	0.10
25	A'	771	761	0.16
26	A'	614	607	0.05
27	A'	542	536	4.65
28	A'	437	431	0.11
29	A'	227	224	0.47
30	A"	993	981	15.00
31	A"	959	947	0.25
32	A"	941	930	0.01
33	A"	900	890	2.67
34	A"	891	880	38.16
35	A"	822	812	0.41
36	A"	777	767	29.07
37	A"	687	679	42.50
38	A"	637	630	0.06
39	A"	431	426	9.24
40	A"	396	392	0.29
41	A"	199	197	1.89
42	A"	36	36	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.562
C2	-1.009	-0.420
C3	-0.688	-1.775
C4	0.650	-2.186
C5	1.663	-1.226
C6	1.339	0.131
C7	-0.280	2.004
C8	-1.481	2.604
H9	-2.058	-0.121
H10	-1.486	-2.519
H11	0.898	-3.248
H12	2.710	-1.535
H13	2.135	0.879
H14	0.611	2.640
H15	-1.561	3.691
H16	-2.418	2.047

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4081	2.4358	2.8236	2.4421	1.4068	1.4695	2.5225	2.1686	3.4203	3.9143	3.4262	2.1587	2.1664	3.4968	2.8381
C2	1.4081		1.3925	2.4232	2.7918	2.4124	2.5319	3.0606	1.0907	2.1522	3.4110	3.8828	3.4023	3.4629	4.1476	2.8412
C3	2.4358	1.3925		1.3995	2.4145	2.7823	3.8012	4.4501	2.1479	1.0911	2.1644	3.4063	3.8744	4.6022	5.5349	4.1955
C4	2.8236	2.4232	1.3995		1.3958	2.4173	4.2923	5.2425	3.4056	2.1618	1.0907	2.1606	3.4056	4.8263	6.2789	5.2282
C5	2.4421	2.7918	2.4145	1.3958		1.3954	3.7700	4.9554	3.8823	3.4044	2.1621	1.0910	2.1570	4.0070	5.8801	5.2322
C6	1.4068	2.4124	2.7823	2.4173	1.3954		2.4760	3.7506	3.4068	3.8734	3.4079	2.1571	1.0921	2.6126	4.5918	4.2179
C7	1.4695	2.5319	3.8012	4.2923	3.7700	2.4760		1.3422	2.7714	4.6813	5.3829	4.6328	2.6647	1.0946	2.1180	2.1390
C8	2.5225	3.0606	4.4501	5.2425	4.9554	3.7506	1.3422		2.7856	5.1229	6.3170	5.8897	4.0066	2.0922	1.0896	1.0906
H9	2.1686	1.0907	2.1479	3.4056	3.8823	3.4068	2.7714	2.7856		2.4651	4.3031	4.9733	4.3111	3.8407	3.8439	2.1979
H10	3.4203	2.1522	1.0911	2.1618	3.4044	3.8734	4.6813	5.1229	2.4651		2.4929	4.3099	4.9656	5.5690	6.2099	4.6601
H11	3.9143	3.4110	2.1644	1.0907	2.1621	3.4079	5.3829	6.3170	4.3031	2.4929		2.4942	4.3083	5.8953	7.3617	6.2479
H12	3.4262	3.8828	3.4063	2.1606	1.0910	2.1571	4.6328	5.8897	4.9733	4.3099	2.4942		2.4806	4.6725	6.7489	6.2552
H13	2.1587	3.4023	3.8744	3.4056	2.1570	1.0921	2.6647	4.0066	4.3111	4.9656	4.3083	2.4806		2.3294	4.6448	4.7012
H14	2.1664	3.4629	4.6022	4.8263	4.0070	2.6126	1.0946	2.0922	3.8407	5.5690	5.8953	4.6725	2.3294		2.4133	3.0871
H15	3.4968	4.1476	5.5349	6.2789	5.8801	4.5918	2.1180	1.0896	3.8439	6.2099	7.3617	6.7489	4.6448	2.4133		1.8534
H16	2.8381	2.8412	4.1955	5.2282	5.2322	4.2179	2.1390	1.0906	2.1979	4.6601	6.2479	6.2552	4.7012	3.0871	1.8534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.856	C1	C2	H9	119.880
C1	C6	C5	121.268	C1	C6	H13	118.973
C1	C7	C8	127.513	C1	C7	H14	114.532
C2	C1	C6	117.962	C2	C1	C7	123.231
C2	C3	C4	120.433	C2	C3	H10	119.631
C3	C2	H9	119.264	C3	C4	C5	119.479
C3	C4	H11	120.210	C4	C3	H10	119.936
C4	C5	C6	120.003	C4	C5	H12	120.144
C5	C4	H11	120.311	C5	C6	H13	119.760
C6	C1	C7	118.806	C6	C5	H12	119.853
C7	C8	H15	120.791	C7	C8	H16	122.757
C8	C7	H14	117.956	H15	C8	H16	116.452

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: PBEPBE/Def2TZVPP

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	0.108
2	C	-0.151
3	C	-0.096
4	C	-0.112
5	C	-0.113
6	C	-0.124
7	C	-0.100
8	C	-0.187
9	H	0.093
10	H	0.111
11	H	0.112
12	H	0.110
13	H	0.097
14	H	0.082
15	H	0.099
16	H	0.072

	x	y	z	Total
	0.085	-0.197	0.000	0.214
CHELPG
AIM
ESP

	x	y	z
x	16.144	-3.007	0.000
y	-3.007	20.008	0.000
z	0.000	0.000	7.654

<r²>	278.453
(<r²>)^1/2	16.687

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)