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	-232.239299
Energy at 298.15K	-232.249106
HF Energy	-231.689443
Nuclear repulsion energy	211.194846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3087	8.06
2	A	3174	3009	0.11
3	A	3162	2997	35.52
4	A	3130	2967	16.91
5	A	3066	2906	1.83
6	A	1690	1602	3.81
7	A	1570	1489	1.56
8	A	1531	1451	1.74
9	A	1404	1331	1.42
10	A	1379	1307	0.41
11	A	1294	1227	0.46
12	A	1128	1070	0.13
13	A	1050	995	6.44
14	A	1013	960	3.65
15	A	976	925	0.72
16	A	960	910	12.38
17	A	802	760	0.77
18	A	640	606	5.98
19	A	440	417	0.00
20	A	353	335	0.11
21	A	94	89	0.00
22	A	72	69	0.01
23	B	3256	3087	28.83
24	B	3174	3009	8.79
25	B	3161	2996	6.58
26	B	3109	2947	0.25
27	B	3073	2914	35.98
28	B	1691	1603	4.08
29	B	1581	1498	7.52
30	B	1534	1454	0.15
31	B	1386	1314	0.91
32	B	1363	1292	0.06
33	B	1334	1264	0.10
34	B	1216	1152	3.26
35	B	1051	996	29.73
36	B	1007	955	3.40
37	B	961	911	72.70
38	B	926	877	0.11
39	B	678	643	24.07
40	B	446	422	0.99
41	B	231	219	0.19
42	B	103	97	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.435	0.649	-0.328
C2	0.435	-0.649	-0.328
C3	0.435	1.894	-0.360
C4	-0.435	-1.894	-0.360
C5	0.528	2.780	0.644
C6	-0.528	-2.780	0.644
H7	-1.104	0.632	-1.198
H8	-1.058	0.655	0.576
H9	1.104	-0.632	-1.198
H10	1.058	-0.655	0.576
H11	1.032	2.033	-1.262
H12	-1.032	-2.033	-1.262
H13	1.180	3.647	0.589
H14	-0.052	2.668	1.557
H15	-1.180	-3.647	0.589
H16	0.052	-2.668	1.557

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5625	1.5183	2.5433	2.5320	3.5655	1.0987	1.0976	2.1832	2.1781	2.2218	2.9020	3.5257	2.7875	4.4555	3.8456
C2	1.5625		2.5433	1.5183	3.5655	2.5320	2.1832	2.1781	1.0987	1.0976	2.9020	2.2218	4.4555	3.8456	3.5257	2.7875
C3	1.5183	2.5433		3.8861	1.3425	4.8765	2.1596	2.1539	2.7439	2.7856	1.0904	4.2872	2.1280	2.1236	5.8485	4.9626
C4	2.5433	1.5183	3.8861		4.8765	1.3425	2.7439	2.7856	2.1596	2.1539	4.2872	1.0904	5.8485	4.9626	2.1280	2.1236
C5	2.5320	3.5655	1.3425	4.8765		5.6595	3.2673	2.6530	3.9198	3.4760	2.1080	5.4061	1.0858	1.0874	6.6502	5.5440
C6	3.5655	2.5320	4.8765	1.3425	5.6595		3.9198	3.4760	3.2673	2.6530	5.4061	2.1080	6.6502	5.5440	1.0858	1.0874
H7	1.0987	2.1832	2.1596	2.7439	3.2673	3.9198		1.7750	2.5438	3.0785	2.5553	2.6658	4.1835	3.5838	4.6372	4.4511
H8	1.0976	2.1781	2.1539	2.7856	2.6530	3.4760	1.7750		3.0785	2.4885	3.1052	3.2554	3.7364	2.4548	4.3032	3.6376
H9	2.1832	1.0987	2.7439	2.1596	3.9198	3.2673	2.5438	3.0785		1.7750	2.6658	2.5553	4.6372	4.4511	4.1835	3.5838
H10	2.1781	1.0976	2.7856	2.1539	3.4760	2.6530	3.0785	2.4885	1.7750		3.2554	3.1052	4.3032	3.6376	3.7364	2.4548
H11	2.2218	2.9020	1.0904	4.2872	2.1080	5.4061	2.5553	3.1052	2.6658	3.2554		4.5591	2.4599	3.0856	6.3695	5.5673
H12	2.9020	2.2218	4.2872	1.0904	5.4061	2.1080	2.6658	3.2554	2.5553	3.1052	4.5591		6.3695	5.5673	2.4599	3.0856
H13	3.5257	4.4555	2.1280	5.8485	1.0858	6.6502	4.1835	3.7364	4.6372	4.3032	2.4599	6.3695		1.8475	7.6658	6.4870
H14	2.7875	3.8456	2.1236	4.9626	1.0874	5.5440	3.5838	2.4548	4.4511	3.6376	3.0856	5.5673	1.8475		6.4870	5.3363
H15	4.4555	3.5257	5.8485	2.1280	6.6502	1.0858	4.6372	4.3032	4.1835	3.7364	6.3695	2.4599	7.6658	6.4870		1.8475
H16	3.8456	2.7875	4.9626	2.1236	5.5440	1.0874	4.4511	3.6376	3.5838	2.4548	5.5673	3.0856	6.4870	5.3363	1.8475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.276	C1	C2	H9	108.998
C1	C2	H10	108.668	C1	C3	C5	124.404
C1	C3	H11	115.824	C2	C1	C3	111.276
C2	C1	H7	108.998	C2	C1	H8	108.668
C2	C4	C6	124.404	C2	C4	H12	115.824
C3	C1	H7	110.184	C3	C1	H8	109.802
C3	C5	H13	122.057	C3	C5	H14	121.485
C4	C2	H9	110.184	C4	C2	H10	109.802
C4	C6	H15	122.057	C4	C6	H16	121.485
C5	C3	H11	119.747	C6	C4	H12	119.747
H7	C1	H8	107.832	H9	C2	H10	107.832
H13	C5	H14	116.458	H15	C6	H16	116.458

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

using model chemistry: MP2=FULL/3-21G*

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

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

using model chemistry: MP2=FULL/3-21G*

States and conformations

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