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	-234.549109
Energy at 298.15K	-234.558892
Nuclear repulsion energy	212.866066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3122	14.80
2	A'	3173	3041	22.01
3	A'	3167	3035	3.87
4	A'	3154	3023	14.11
5	A'	3144	3013	17.60
6	A'	3139	3008	30.78
7	A'	3056	2929	20.35
8	A'	3019	2893	33.66
9	A'	1742	1670	21.49
10	A'	1691	1620	3.59
11	A'	1516	1453	4.90
12	A'	1478	1416	5.28
13	A'	1459	1398	2.27
14	A'	1421	1362	7.06
15	A'	1381	1323	14.45
16	A'	1341	1286	4.14
17	A'	1323	1268	0.61
18	A'	1290	1237	0.20
19	A'	1209	1159	4.81
20	A'	1107	1061	4.88
21	A'	1042	999	3.11
22	A'	958	918	1.99
23	A'	902	864	2.74
24	A'	569	546	3.47
25	A'	468	449	0.37
26	A'	306	293	0.56
27	A'	149	142	0.70
28	A"	3135	3004	29.19
29	A"	3044	2918	18.64
30	A"	1506	1444	6.62
31	A"	1290	1236	0.06
32	A"	1100	1054	1.24
33	A"	1052	1008	35.80
34	A"	988	947	6.05
35	A"	919	881	39.02
36	A"	873	837	1.34
37	A"	766	734	8.06
38	A"	636	609	0.53
39	A"	306	293	1.75
40	A"	237	227	0.36
41	A"	160	153	0.88
42	A"	115	110	0.24

Atom	x (Å)	y (Å)	z (Å)
H1	-0.080	3.970	0.000
H2	1.408	2.869	0.000
C3	0.325	2.963	0.000
H4	-1.553	2.024	0.000
C5	-0.471	1.884	0.000
H6	1.080	0.369	0.000
C7	0.000	0.510	0.000
H8	-1.892	-0.378	0.000
C9	-0.815	-0.557	0.000
H10	-0.871	-2.490	0.870
H11	-0.871	-2.490	-0.870
C12	-0.408	-2.000	0.000
H13	1.289	-3.349	0.000
H14	1.575	-1.845	-0.885
H15	1.575	-1.845	0.885
C16	1.092	-2.273	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8507	1.0852	2.4406	2.1215	3.7834	3.4605	4.7098	4.5859	6.5653	6.5653	5.9787	7.4453	6.1105	6.1105	6.3513
H2	1.8507		1.0874	3.0791	2.1214	2.5219	2.7472	4.6293	4.0840	5.8875	5.8875	5.1966	6.2189	4.7998	4.7998	5.1513
C3	1.0852	1.0874		2.0991	1.3399	2.7019	2.4739	4.0087	3.6994	5.6490	5.6490	5.0164	6.3846	5.0463	5.0463	5.2912
H4	2.4406	3.0791	2.0991		1.0906	3.1101	2.1684	2.4251	2.6840	4.6467	4.6467	4.1834	6.0777	5.0536	5.0536	5.0452
C5	2.1215	2.1214	1.3399	1.0906		2.1691	1.4529	2.6713	2.4655	4.4776	4.4776	3.8850	5.5213	4.3455	4.3455	4.4413
H6	3.7834	2.5219	2.7019	3.1101	2.1691		1.0895	3.0644	2.1092	3.5681	3.5681	2.7972	3.7231	2.4351	2.4351	2.6412
C7	3.4605	2.7472	2.4739	2.1684	1.4529	1.0895		2.0898	1.3427	3.2423	3.2423	2.5430	4.0684	2.9687	2.9687	2.9894
H8	4.7098	4.6293	4.0087	2.4251	2.6713	3.0644	2.0898		1.0917	2.5021	2.5021	2.1989	4.3527	3.8677	3.8677	3.5350
C9	4.5859	4.0840	3.6994	2.6840	2.4655	2.1092	1.3427	1.0917		2.1202	2.1202	1.4995	3.4959	2.8561	2.8561	2.5654
H10	6.5653	5.8875	5.6490	4.6467	4.4776	3.5681	3.2423	2.5021	2.1202		1.7405	1.1005	2.4817	3.0785	2.5293	2.1580
H11	6.5653	5.8875	5.6490	4.6467	4.4776	3.5681	3.2423	2.5021	2.1202	1.7405		1.1005	2.4817	2.5293	3.0785	2.1580
C12	5.9787	5.1966	5.0164	4.1834	3.8850	2.7972	2.5430	2.1989	1.4995	1.1005	1.1005		2.1674	2.1770	2.1770	1.5245
H13	7.4453	6.2189	6.3846	6.0777	5.5213	3.7231	4.0684	4.3527	3.4959	2.4817	2.4817	2.1674		1.7677	1.7677	1.0940
H14	6.1105	4.7998	5.0463	5.0536	4.3455	2.4351	2.9687	3.8677	2.8561	3.0785	2.5293	2.1770	1.7677		1.7697	1.0949
H15	6.1105	4.7998	5.0463	5.0536	4.3455	2.4351	2.9687	3.8677	2.8561	2.5293	3.0785	2.1770	1.7677	1.7697		1.0949
C16	6.3513	5.1513	5.2912	5.0452	4.4413	2.6412	2.9894	3.5350	2.5654	2.1580	2.1580	1.5245	1.0940	1.0949	1.0949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.818	H1	C3	C5	121.690
H2	C3	C5	121.492	C3	C5	H4	119.098
C3	C5	C7	124.653	H4	C5	C7	116.249
C5	C7	H6	116.385	C5	C7	C9	123.706
H6	C7	C9	119.910	C7	C9	H8	117.921
C7	C9	C12	126.863	H8	C9	C12	115.216
C9	C12	H10	108.290	C9	C12	H11	108.290
C9	C12	C16	116.062	H10	C12	H11	104.514
H10	C12	C16	109.526	H11	C12	C16	109.526
C12	C16	H13	110.658	C12	C16	H14	111.368
C12	C16	H15	111.368	H13	C16	H14	107.723
H13	C16	H15	107.723	H14	C16	H15	107.836

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)

using model chemistry: B3PW91/6-31G**

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	0.124
2	H	0.120
3	C	-0.314
4	H	0.110
5	C	-0.065
6	H	0.108
7	C	-0.087
8	H	0.110
9	C	-0.114
10	H	0.139
11	H	0.139
12	C	-0.271
13	H	0.129
14	H	0.137
15	H	0.137
16	C	-0.400

	x	y	z	Total
	-0.136	-0.721	0.000	0.734
CHELPG
AIM
ESP

<r²>	248.901
(<r²>)^1/2	15.777

All results from a given calculation for C6H10 (1,3-Hexadiene, (E)-)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)