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	-233.079015
Energy at 298.15K	-233.088834
Nuclear repulsion energy	214.242997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3034	46.14
2	A'	3325	3027	0.00
3	A'	3283	2989	0.00
4	A'	3280	2986	41.62
5	A'	3255	2963	22.15
6	A'	3251	2960	0.00
7	A'	3155	2872	0.02
8	A'	3154	2872	89.48
9	A'	1877	1708	0.00
10	A'	1804	1642	15.24
11	A'	1609	1465	0.00
12	A'	1605	1462	17.91
13	A'	1590	1447	0.00
14	A'	1550	1411	3.25
15	A'	1534	1397	0.00
16	A'	1491	1357	13.17
17	A'	1404	1279	0.00
18	A'	1369	1246	0.90
19	A'	1260	1147	0.00
20	A'	1172	1067	0.74
21	A'	1069	973	0.00
22	A'	976	889	27.45
23	A'	959	873	0.00
24	A'	674	614	0.00
25	A'	557	507	17.16
26	A'	289	263	0.00
27	A'	199	181	0.24
28	A"	3190	2904	55.76
29	A"	3190	2904	0.93
30	A"	1600	1457	11.42
31	A"	1600	1457	0.06
32	A"	1169	1065	0.00
33	A"	1169	1064	5.16
34	A"	1123	1022	3.76
35	A"	1100	1001	0.00
36	A"	887	808	0.00
37	A"	768	699	72.67
38	A"	519	472	0.00
39	A"	351	320	0.22
40	A"	130	119	0.00
41	A"	120	109	0.73
42	A"	56	51	0.45

Atom	x (Å)	y (Å)	z (Å)
H1	0.883	-2.583	0.000
C2	1.064	-1.522	0.000
H3	-0.959	-1.215	0.000
C4	0.000	-0.733	0.000
H5	0.959	1.215	0.000
C6	0.000	0.733	0.000
H7	-0.883	2.583	0.000
C8	-1.064	1.522	0.000
H9	-2.670	0.068	0.000
H10	-3.011	1.548	0.872
H11	-3.011	1.548	-0.872
C12	-2.513	1.135	0.000
H13	2.670	-0.067	0.000
H14	3.011	-1.548	0.872
H15	3.011	-1.548	-0.872
C16	2.513	-1.135	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0767	2.2944	2.0501	3.7988	3.4316	5.4597	4.5432	4.4329	5.7433	5.7433	5.0361	3.0861	2.5225	2.5225	2.1807
C2	1.0767		2.0460	1.3245	2.7387	2.4931	4.5432	3.7136	4.0583	5.1756	5.1756	4.4563	2.1669	2.1337	2.1337	1.5002
H3	2.2944	2.0460		1.0733	3.0955	2.1710	3.7989	2.7387	2.1385	3.5500	3.5500	2.8179	3.8063	4.0783	4.0783	3.4734
C4	2.0501	1.3245	1.0733		2.1710	1.4658	3.4316	2.4931	2.7877	3.8765	3.8765	3.1318	2.7519	3.2389	3.2389	2.5455
H5	3.7988	2.7387	3.0955	2.1710		1.0733	2.2944	2.0460	3.8063	4.0783	4.0783	3.4734	2.1384	3.5500	3.5500	2.8178
C6	3.4316	2.4931	2.1710	1.4658	1.0733		2.0501	1.3245	2.7519	3.2390	3.2390	2.5455	2.7876	3.8765	3.8765	3.1317
H7	5.4597	4.5432	3.7989	3.4316	2.2944	2.0501		1.0767	3.0861	2.5225	2.5225	2.1807	4.4328	5.7433	5.7433	5.0361
C8	4.5432	3.7136	2.7387	2.4931	2.0460	1.3245	1.0767		2.1669	2.1337	2.1337	1.5002	4.0583	5.1756	5.1756	4.4562
H9	4.4329	4.0583	2.1385	2.7877	3.8063	2.7519	3.0861	2.1669		1.7513	1.7513	1.0793	5.3422	5.9705	5.9705	5.3215
H10	5.7433	5.1756	3.5500	3.8765	4.0783	3.2390	2.5225	2.1337	1.7513		1.7441	1.0853	5.9704	6.7710	6.9920	6.2032
H11	5.7433	5.1756	3.5500	3.8765	4.0783	3.2390	2.5225	2.1337	1.7513	1.7441		1.0853	5.9704	6.9920	6.7710	6.2032
C12	5.0361	4.4563	2.8179	3.1318	3.4734	2.5455	2.1807	1.5002	1.0793	1.0853	1.0853		5.3215	6.2032	6.2032	5.5160
H13	3.0861	2.1669	3.8063	2.7519	2.1384	2.7876	4.4328	4.0583	5.3422	5.9704	5.9704	5.3215		1.7513	1.7513	1.0793
H14	2.5225	2.1337	4.0783	3.2389	3.5500	3.8765	5.7433	5.1756	5.9705	6.7710	6.9920	6.2032	1.7513		1.7441	1.0853
H15	2.5225	2.1337	4.0783	3.2389	3.5500	3.8765	5.7433	5.1756	5.9705	6.9920	6.7710	6.2032	1.7513	1.7441		1.0853
C16	2.1807	1.5002	3.4734	2.5455	2.8178	3.1317	5.0361	4.4562	5.3215	6.2032	6.2032	5.5160	1.0793	1.0853	1.0853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	116.874	H1	C2	C16	114.613
C2	C4	H3	116.756	C2	C4	C6	126.559
C2	C16	H13	113.279	C2	C16	H14	110.192
C2	C16	H15	110.192	H3	C4	C6	116.685
C4	C2	C16	128.513	C4	C6	H5	116.684
C4	C6	C8	126.559	H5	C6	C8	116.756
C6	C8	H7	116.874	C6	C8	C12	128.514
H7	C8	C12	114.612	C8	C12	H9	113.279
C8	C12	H10	110.192	C8	C12	H11	110.192
H9	C12	H10	108.008	H9	C12	H11	108.008
H10	C12	H11	106.927	H13	C16	H14	108.008
H13	C16	H15	108.008	H14	C16	H15	106.927

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (Z,Z)-)

using model chemistry: HF/aug-cc-pVTZ

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	H	0.251
2	C	-0.509
3	H	0.140
4	C	0.049
5	H	0.140
6	C	0.049
7	H	0.251
8	C	-0.509
9	H	0.388
10	H	0.237
11	H	0.237
12	C	-0.794
13	H	0.388
14	H	0.237
15	H	0.237
16	C	-0.794

	x	y	z
x	14.896	-4.136	0.000
y	-4.136	12.655	0.000
z	0.000	0.000	8.012

<r²>	245.602
(<r²>)^1/2	15.672

All results from a given calculation for C6H10 (2,4-Hexadiene, (Z,Z)-)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (Z,Z)-)