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	-233.201963
Energy at 298.15K	-233.211900
Nuclear repulsion energy	213.434003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3122	14.00
2	A'	3186	3049	18.83
3	A'	3176	3038	3.05
4	A'	3165	3028	5.98
5	A'	3155	3019	14.38
6	A'	3146	3010	28.05
7	A'	3068	2935	14.79
8	A'	3040	2909	20.62
9	A'	1733	1658	15.26
10	A'	1691	1618	4.37
11	A'	1568	1500	8.09
12	A'	1526	1460	7.65
13	A'	1499	1434	3.30
14	A'	1452	1389	11.47
15	A'	1399	1338	7.26
16	A'	1377	1317	5.49
17	A'	1354	1296	0.46
18	A'	1324	1267	2.69
19	A'	1216	1164	7.36
20	A'	1097	1049	0.81
21	A'	1076	1029	2.55
22	A'	975	933	3.78
23	A'	896	857	3.19
24	A'	576	551	4.01
25	A'	484	463	0.24
26	A'	323	309	0.31
27	A'	157	151	0.56
28	A"	3142	3006	25.43
29	A"	3065	2933	11.46
30	A"	1562	1494	9.37
31	A"	1329	1271	0.00
32	A"	1134	1085	0.85
33	A"	1061	1015	47.74
34	A"	1000	957	24.93
35	A"	957	916	46.18
36	A"	897	859	1.69
37	A"	788	753	13.22
38	A"	643	615	1.32
39	A"	318	305	1.86
40	A"	249	238	1.18
41	A"	159	152	1.39
42	A"	113	108	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	0.008	3.951	0.000
H2	1.457	2.807	0.000
C3	0.379	2.934	0.000
H4	-1.521	2.039	0.000
C5	-0.445	1.882	0.000
H6	1.075	0.333	0.000
C7	0.000	0.495	0.000
H8	-1.911	-0.354	0.000
C9	-0.839	-0.548	0.000
H10	-0.893	-2.485	0.878
H11	-0.893	-2.485	-0.878
C12	-0.443	-2.000	0.000
H13	1.285	-3.316	0.000
H14	1.532	-1.801	-0.888
H15	1.532	-1.801	0.888
C16	1.070	-2.244	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8464	1.0831	2.4480	2.1184	3.7717	3.4562	4.7133	4.5777	6.5580	6.5580	5.9678	7.3782	6.0163	6.0163	6.2852
H2	1.8464		1.0854	3.0753	2.1147	2.5026	2.7326	4.6187	4.0648	5.8562	5.8562	5.1684	6.1249	4.6930	4.6930	5.0653
C3	1.0831	1.0854		2.1000	1.3361	2.6917	2.4680	4.0064	3.6881	5.6348	5.6348	5.0013	6.3146	4.9530	4.9530	5.2232
H4	2.4480	3.0753	2.1000		1.0879	3.1064	2.1678	2.4249	2.6753	4.6515	4.6515	4.1803	6.0457	4.9854	4.9854	5.0058
C5	2.1184	2.1147	1.3361	1.0879		2.1694	1.4564	2.6735	2.4610	4.4766	4.4766	3.8813	5.4776	4.2726	4.2726	4.3946
H6	3.7717	2.5026	2.6917	3.1064	2.1694		1.0869	3.0639	2.1069	3.5477	3.5477	2.7836	3.6552	2.3563	2.3563	2.5772
C7	3.4562	2.7326	2.4680	2.1678	1.4564	1.0869		2.0910	1.3381	3.2323	3.2323	2.5336	4.0214	2.8990	2.8990	2.9402
H8	4.7133	4.6187	4.0064	2.4249	2.6735	3.0639	2.0910		1.0892	2.5197	2.5197	2.2050	4.3571	3.8382	3.8382	3.5293
C9	4.5777	4.0648	3.6881	2.6753	2.4610	2.1069	1.3381	1.0892		2.1278	2.1278	1.5050	3.4890	2.8246	2.8246	2.5536
H10	6.5580	5.8562	5.6348	4.6515	4.4766	3.5477	3.2323	2.5197	2.1278		1.7552	1.0990	2.4903	3.0759	2.5189	2.1634
H11	6.5580	5.8562	5.6348	4.6515	4.4766	3.5477	3.2323	2.5197	2.1278	1.7552		1.0990	2.4903	2.5189	3.0759	2.1634
C12	5.9678	5.1684	5.0013	4.1803	3.8813	2.7836	2.5336	2.2050	1.5050	1.0990	1.0990		2.1723	2.1743	2.1743	1.5328
H13	7.3782	6.1249	6.3146	6.0457	5.4776	3.6552	4.0214	4.3571	3.4890	2.4903	2.4903	2.1723		1.7730	1.7730	1.0933
H14	6.0163	4.6930	4.9530	4.9854	4.2726	2.3563	2.8990	3.8382	2.8246	3.0759	2.5189	2.1743	1.7730		1.7756	1.0942
H15	6.0163	4.6930	4.9530	4.9854	4.2726	2.3563	2.8990	3.8382	2.8246	2.5189	3.0759	2.1743	1.7730	1.7756		1.0942
C16	6.2852	5.0653	5.2232	5.0058	4.3946	2.5772	2.9402	3.5293	2.5536	2.1634	2.1634	1.5328	1.0933	1.0942	1.0942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.750	H1	C3	C5	121.899
H2	C3	C5	121.352	C3	C5	H4	119.726
C3	C5	C7	124.155	H4	C5	C7	116.119
C5	C7	H6	116.323	C5	C7	C9	123.387
H6	C7	C9	120.290	C7	C9	H8	118.593
C7	C9	C12	125.931	H8	C9	C12	115.476
C9	C12	H10	108.591	C9	C12	H11	108.591
C9	C12	C16	114.402	H10	C12	H11	105.982
H10	C12	C16	109.467	H11	C12	C16	109.467
C12	C16	H13	110.504	C12	C16	H14	110.612
C12	C16	H15	110.612	H13	C16	H14	108.290
H13	C16	H15	108.290	H14	C16	H15	108.454

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

using model chemistry: B1B95/3-21G

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	H	0.203
2	H	0.198
3	C	-0.408
4	H	0.204
5	C	-0.214
6	H	0.203
7	C	-0.217
8	H	0.200
9	C	-0.167
10	H	0.226
11	H	0.226
12	C	-0.479
13	H	0.209
14	H	0.211
15	H	0.211
16	C	-0.608

	x	y	z	Total
	-0.124	-0.647	0.000	0.659
CHELPG
AIM
ESP

	x	y	z
x	8.847	1.873	0.000
y	1.873	14.842	0.000
z	0.000	0.000	4.525

<r²>	246.063
(<r²>)^1/2	15.686

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

using model chemistry: B1B95/3-21G

States and conformations

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