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	-233.207541
Energy at 298.15K	-233.216953
Nuclear repulsion energy	209.203341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3068	73.37
2	A'	3077	3060	4.12
3	A'	3058	3042	13.77
4	A'	3056	3039	9.91
5	A'	3045	3029	1.42
6	A'	3029	3013	7.85
7	A'	2955	2939	29.52
8	A'	2950	2934	40.72
9	A'	1647	1638	2.08
10	A'	1622	1613	2.93
11	A'	1522	1513	8.52
12	A'	1517	1508	14.32
13	A'	1438	1430	3.23
14	A'	1426	1418	8.60
15	A'	1424	1416	1.68
16	A'	1341	1334	0.81
17	A'	1324	1316	1.57
18	A'	1285	1278	0.76
19	A'	1161	1155	2.50
20	A'	1082	1077	1.38
21	A'	1031	1025	2.47
22	A'	928	923	22.49
23	A'	885	880	11.18
24	A'	602	599	5.18
25	A'	462	459	0.11
26	A'	321	320	1.83
27	A'	152	151	0.44
28	A"	2986	2969	25.74
29	A"	2983	2967	23.75
30	A"	1517	1509	7.78
31	A"	1513	1505	6.14
32	A"	1067	1061	1.42
33	A"	1062	1057	0.01
34	A"	1000	995	21.70
35	A"	952	947	15.01
36	A"	825	821	13.61
37	A"	709	705	18.04
38	A"	430	427	5.49
39	A"	211	209	0.03
40	A"	192	191	1.13
41	A"	136	135	0.00
42	A"	108	107	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	2.985	0.000
H2	1.420	2.745	0.000
H3	0.126	3.606	0.889
H4	0.126	3.606	-0.889
C5	1.023	-2.525	0.000
H6	1.750	-1.700	0.000
H7	1.216	-3.155	-0.889
H8	1.216	-3.155	0.889
C9	-0.414	-2.030	0.000
H10	-1.173	-2.820	0.000
C11	-0.835	-0.741	0.000
H12	-1.916	-0.555	0.000
C13	0.000	0.462	0.000
H14	1.087	0.327	0.000
C15	-0.496	1.722	0.000
H16	-1.584	1.866	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.1021	1.1063	1.1063	5.5515	4.8908	6.2643	6.2643	5.0721	5.9997	3.9078	4.2005	2.5464	2.7599	1.5170	2.2295
H2	1.1021		1.7906	1.7906	5.2853	4.4572	5.9700	5.9700	5.1156	6.1397	4.1521	4.6933	2.6891	2.4416	2.1727	3.1305
H3	1.1063	1.7906		1.7780	6.2597	5.6194	7.0749	6.8479	5.7314	6.6158	4.5396	4.7200	3.2698	3.5309	2.1740	2.5964
H4	1.1063	1.7906	1.7780		6.2597	5.6194	6.8479	7.0749	5.7314	6.6158	4.5396	4.7200	3.2698	3.5309	2.1740	2.5964
C5	5.5515	5.2853	6.2597	6.2597		1.0997	1.1061	1.1061	1.5194	2.2159	2.5762	3.5382	3.1572	2.8524	4.5109	5.1073
H6	4.8908	4.4572	5.6194	5.6194	1.0997		1.7865	1.7865	2.1885	3.1303	2.7572	3.8405	2.7810	2.1320	4.0934	4.8820
H7	6.2643	5.9700	7.0749	6.8479	1.1061	1.7865		1.7776	2.1701	2.5710	3.2900	4.1661	3.9176	3.5952	5.2447	5.8175
H8	6.2643	5.9700	6.8479	7.0749	1.1061	1.7865	1.7776		2.1701	2.5710	3.2900	4.1661	3.9176	3.5952	5.2447	5.8175
C9	5.0721	5.1156	5.7314	5.7314	1.5194	2.1885	2.1701	2.1701		1.0956	1.3568	2.1055	2.5262	2.7940	3.7535	4.0689
H10	5.9997	6.1397	6.6158	6.6158	2.2159	3.1303	2.5710	2.5710	1.0956		2.1064	2.3832	3.4850	3.8740	4.5922	4.7043
C11	3.9078	4.1521	4.5396	4.5396	2.5762	2.7572	3.2900	3.2900	1.3568	2.1064		1.0968	1.4641	2.1985	2.4861	2.7127
H12	4.2005	4.6933	4.7200	4.7200	3.5382	3.8405	4.1661	4.1661	2.1055	2.3832	1.0968		2.1695	3.1299	2.6839	2.4446
C13	2.5464	2.6891	3.2698	3.2698	3.1572	2.7810	3.9176	3.9176	2.5262	3.4850	1.4641	2.1695		1.0952	1.3547	2.1173
H14	2.7599	2.4416	3.5309	3.5309	2.8524	2.1320	3.5952	3.5952	2.7940	3.8740	2.1985	3.1299	1.0952		2.1106	3.0832
C15	1.5170	2.1727	2.1740	2.1740	4.5109	4.0934	5.2447	5.2447	3.7535	4.5922	2.4861	2.6839	1.3547	2.1106		1.0973
H16	2.2295	3.1305	2.5964	2.5964	5.1073	4.8820	5.8175	5.8175	4.0689	4.7043	2.7127	2.4446	2.1173	3.0832	1.0973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	124.831	C1	C15	H16	116.113
H2	C1	H3	108.346	H2	C1	H4	108.346
H2	C1	C15	111.117	H3	C1	H4	106.948
H3	C1	C15	110.967	H4	C1	C15	110.967
C5	C9	H10	114.894	C5	C9	C11	127.108
H6	C5	H7	108.173	H6	C5	H8	108.173
H6	C5	C9	112.364	H7	C5	H8	106.935
H7	C5	C9	110.501	H8	C5	C9	110.501
C9	C11	H12	117.830	C9	C11	C13	127.112
H10	C9	C11	117.998	C11	C13	H14	117.690
C11	C13	C15	123.717	H12	C11	C13	115.057
C13	C15	H16	119.056	H14	C13	C15	118.593

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

using model chemistry: BLYP/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

Number	Element	Mulliken
1	C	-0.567
2	H	0.183
3	H	0.190
4	H	0.190
5	C	-0.575
6	H	0.188
7	H	0.191
8	H	0.191
9	C	-0.146
10	H	0.161
11	C	-0.164
12	H	0.156
13	C	-0.172
14	H	0.157
15	C	-0.140
16	H	0.158

	x	y	z	Total
	0.255	0.123	0.000	0.284
CHELPG
AIM
ESP

<r²>	263.853
(<r²>)^1/2	16.244

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

using model chemistry: BLYP/3-21G

States and conformations

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