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	-234.301775
Energy at 298.15K	-234.311299
HF Energy	-234.301775
Nuclear repulsion energy	210.719610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3144	7.37
2	A	3070	3051	0.44
3	A	3059	3040	39.50
4	A	3019	3001	19.44
5	A	2942	2924	6.71
6	A	1657	1646	6.42
7	A	1407	1398	4.86
8	A	1385	1377	0.92
9	A	1292	1284	0.02
10	A	1272	1264	1.13
11	A	1191	1184	0.00
12	A	1049	1043	0.02
13	A	1014	1008	2.04
14	A	978	972	9.33
15	A	920	914	0.44
16	A	906	900	18.66
17	A	753	748	0.32
18	A	612	608	8.07
19	A	400	397	0.01
20	A	337	335	0.12
21	A	90	90	0.05
22	A	70	70	0.05
23	B	3163	3144	24.70
24	B	3070	3051	8.22
25	B	3059	3040	13.46
26	B	3001	2983	6.26
27	B	2946	2928	35.07
28	B	1660	1650	32.00
29	B	1416	1407	8.68
30	B	1391	1382	0.07
31	B	1277	1269	0.78
32	B	1249	1241	0.70
33	B	1201	1194	2.02
34	B	1136	1129	2.12
35	B	980	974	25.93
36	B	927	922	4.81
37	B	909	904	16.12
38	B	905	900	47.21
39	B	637	633	21.49
40	B	423	421	2.15
41	B	210	208	0.21
42	B	106	105	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.648	-0.290
C2	0.423	-0.648	-0.290
C3	0.423	1.890	-0.339
C4	-0.423	-1.890	-0.339
C5	0.442	2.857	0.595
C6	-0.442	-2.857	0.595
H7	-1.096	0.625	-1.174
H8	-1.073	0.666	0.607
H9	1.096	-0.625	-1.174
H10	1.073	-0.666	0.607
H11	1.084	1.987	-1.218
H12	-1.084	-1.987	-1.218
H13	1.091	3.738	0.499
H14	-0.196	2.804	1.489
H15	-1.091	-3.738	0.499
H16	0.196	-2.804	1.489

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5486	1.5033	2.5388	2.5319	3.6156	1.1114	1.1076	2.1707	2.1838	2.2199	2.8718	3.5299	2.8040	4.5063	3.9327
C2	1.5486		2.5388	1.5033	3.6156	2.5319	2.1707	2.1838	1.1114	1.1076	2.8718	2.2199	4.5063	3.9327	3.5299	2.8040
C3	1.5033	2.5388		3.8734	1.3450	4.9151	2.1456	2.1523	2.7341	2.8017	1.1040	4.2519	2.1364	2.1361	5.8879	5.0425
C4	2.5388	1.5033	3.8734		4.9151	1.3450	2.7341	2.8017	2.1456	2.1523	4.2519	1.1040	5.8879	5.0425	2.1364	2.1361
C5	2.5319	3.6156	1.3450	4.9151		5.7828	3.2368	2.6643	3.9603	3.5790	2.1108	5.3935	1.0980	1.1002	6.7718	5.7367
C6	3.6156	2.5319	4.9151	1.3450	5.7828		3.9603	3.5790	3.2368	2.6643	5.3935	2.1108	6.7718	5.7367	1.0980	1.1002
H7	1.1114	2.1707	2.1456	2.7341	3.2368	3.9603		1.7819	2.5236	3.0891	2.5712	2.6131	4.1559	3.5567	4.6728	4.5300
H8	1.1076	2.1838	2.1523	2.8017	2.6643	3.5790	1.7819		3.0891	2.5249	3.1196	3.2205	3.7593	2.4736	4.4048	3.7980
H9	2.1707	1.1114	2.7341	2.1456	3.9603	3.2368	2.5236	3.0891		1.7819	2.6131	2.5712	4.6728	4.5300	4.1559	3.5567
H10	2.1838	1.1076	2.8017	2.1523	3.5790	2.6643	3.0891	2.5249	1.7819		3.2205	3.1196	4.4048	3.7980	3.7593	2.4736
H11	2.2199	2.8718	1.1040	4.2519	2.1108	5.3935	2.5712	3.1196	2.6131	3.2205		4.5281	2.4521	3.1042	6.3609	5.5746
H12	2.8718	2.2199	4.2519	1.1040	5.3935	2.1108	2.6131	3.2205	2.5712	3.1196	4.5281		6.3609	5.5746	2.4521	3.1042
H13	3.5299	4.5063	2.1364	5.8879	1.0980	6.7718	4.1559	3.7593	4.6728	4.4048	2.4521	6.3609		1.8734	7.7877	6.6765
H14	2.8040	3.9327	2.1361	5.0425	1.1002	5.7367	3.5567	2.4736	4.5300	3.7980	3.1042	5.5746	1.8734		6.6765	5.6213
H15	4.5063	3.5299	5.8879	2.1364	6.7718	1.0980	4.6728	4.4048	4.1559	3.7593	6.3609	2.4521	7.7877	6.6765		1.8734
H16	3.9327	2.8040	5.0425	2.1361	5.7367	1.1002	4.5300	3.7980	3.5567	2.4736	5.5746	3.1042	6.6765	5.6213	1.8734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.574	C1	C2	H9	108.265
C1	C2	H10	109.486	C1	C3	C5	125.386
C1	C3	H11	115.878	C2	C1	C3	112.574
C2	C1	H7	108.265	C2	C1	H8	109.486
C2	C4	C6	125.386	C2	C4	H12	115.878
C3	C1	H7	109.369	C3	C1	H8	110.121
C3	C5	H13	121.649	C3	C5	H14	121.434
C4	C2	H9	109.369	C4	C2	H10	110.121
C4	C6	H15	121.649	C4	C6	H16	121.434
C5	C3	H11	118.731	C6	C4	H12	118.731
H7	C1	H8	106.844	H9	C2	H10	106.844
H13	C5	H14	116.916	H15	C6	H16	116.916

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)

using model chemistry: PBEPBEultrafine/aug-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	0.539
2	C	0.539
3	C	1.448
4	C	1.448
5	C	0.403
6	C	0.403
7	H	-0.305
8	H	-0.397
9	H	-0.305
10	H	-0.397
11	H	-0.678
12	H	-0.678
13	H	-0.489
14	H	-0.521
15	H	-0.489
16	H	-0.521

	x	y	z	Total
	0.000	0.000	-0.280	0.280
CHELPG
AIM
ESP

	x	y	z
x	9.940	1.252	0.000
y	1.252	15.921	0.000
z	0.000	0.000	11.109

<r²>	258.068
(<r²>)^1/2	16.064

All results from a given calculation for C6H10 (1,5-Hexadiene)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)