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	-233.339493
Energy at 298.15K	-233.349427
Nuclear repulsion energy	216.044058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3125	21.16
2	A'	3223	3101	0.19
3	A'	3154	3034	7.83
4	A'	3141	3021	31.07
5	A'	3115	2997	2.80
6	A'	3113	2994	38.01
7	A'	3056	2940	16.75
8	A'	3010	2896	22.73
9	A'	1714	1649	8.19
10	A'	1668	1604	1.60
11	A'	1575	1515	8.83
12	A'	1533	1475	3.76
13	A'	1519	1462	16.78
14	A'	1465	1410	4.84
15	A'	1457	1402	1.77
16	A'	1413	1360	3.39
17	A'	1371	1319	0.14
18	A'	1356	1304	9.03
19	A'	1197	1152	0.10
20	A'	1102	1060	4.36
21	A'	1058	1017	5.07
22	A'	940	904	1.88
23	A'	797	767	4.35
24	A'	730	702	2.08
25	A'	438	421	0.30
26	A'	290	279	2.20
27	A'	199	192	0.42
28	A"	3131	3012	24.63
29	A"	3025	2910	15.97
30	A"	1575	1516	6.97
31	A"	1353	1301	0.06
32	A"	1141	1098	3.55
33	A"	1062	1021	12.55
34	A"	1017	979	1.08
35	A"	954	918	60.72
36	A"	851	819	1.15
37	A"	783	753	4.37
38	A"	638	614	35.20
39	A"	391	376	0.03
40	A"	311	299	0.02
41	A"	118	113	0.26
42	A"	61	59	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	-2.059	1.276	0.000
C2	-1.228	0.571	0.000
H3	0.040	2.210	0.000
C4	0.000	1.120	0.000
H5	1.373	-0.591	0.000
C6	1.319	0.490	0.000
H7	3.430	0.717	0.000
H8	2.453	2.284	0.000
C9	2.458	1.197	0.000
H10	-2.376	-0.982	0.875
H11	-2.376	-0.982	-0.875
C12	-1.718	-0.864	0.000
H13	-1.218	-2.974	0.000
H14	-0.056	-1.978	-0.891
H15	-0.056	-1.978	0.891
C16	-0.691	-2.014	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0905	2.2977	2.0651	3.9067	3.4685	5.5180	4.6230	4.5181	2.4424	2.4424	2.1670	4.3327	3.9235	3.9235	3.5629
C2	1.0905		2.0722	1.3450	2.8478	2.5479	4.6602	4.0594	3.7386	2.1204	2.1204	1.5161	3.5449	2.9430	2.9430	2.6395
H3	2.2977	2.0722		1.0903	3.1015	2.1433	3.7045	2.4137	2.6216	4.0978	4.0978	3.5411	5.3346	4.2825	4.2825	4.2862
C4	2.0651	1.3450	1.0903		2.1936	1.4619	3.4540	2.7146	2.4594	3.2911	3.2911	2.6246	4.2719	3.2242	3.2242	3.2090
H5	3.9067	2.8478	3.1015	2.1936		1.0821	2.4379	3.0707	2.0916	3.8693	3.8693	3.1027	3.5204	2.1816	2.1816	2.5063
C6	3.4685	2.5479	2.1433	1.4619	1.0821		2.1234	2.1219	1.3407	4.0727	4.0727	3.3252	4.2941	2.9624	2.9624	3.2105
H7	5.5180	4.6602	3.7045	3.4540	2.4379	2.1234		1.8471	1.0844	6.1127	6.1127	5.3855	5.9356	4.4956	4.4956	4.9434
H8	4.6230	4.0594	2.4137	2.7146	3.0707	2.1219	1.8471		1.0867	5.8947	5.8947	5.2252	6.4126	5.0249	5.0249	5.3243
C9	4.5181	3.7386	2.6216	2.4594	2.0916	1.3407	1.0844	1.0867		5.3744	5.3744	4.6571	5.5602	4.1468	4.1468	4.4971
H10	2.4424	2.1204	4.0978	3.2911	3.8693	4.0727	6.1127	5.8947	5.3744		1.7507	1.1014	2.4649	3.0811	2.5246	2.1612
H11	2.4424	2.1204	4.0978	3.2911	3.8693	4.0727	6.1127	5.8947	5.3744	1.7507		1.1014	2.4649	2.5246	3.0811	2.1612
C12	2.1670	1.5161	3.5411	2.6246	3.1027	3.3252	5.3855	5.2252	4.6571	1.1014	1.1014		2.1687	2.1901	2.1901	1.5418
H13	4.3327	3.5449	5.3346	4.2719	3.5204	4.2941	5.9356	6.4126	5.5602	2.4649	2.4649	2.1687		1.7710	1.7710	1.0960
H14	3.9235	2.9430	4.2825	3.2242	2.1816	2.9624	4.4956	5.0249	4.1468	3.0811	2.5246	2.1901	1.7710		1.7817	1.0943
H15	3.9235	2.9430	4.2825	3.2242	2.1816	2.9624	4.4956	5.0249	4.1468	2.5246	3.0811	2.1901	1.7710	1.7817		1.0943
C16	3.5629	2.6395	4.2862	3.2090	2.5063	3.2105	4.9434	5.3243	4.4971	2.1612	2.1612	1.5418	1.0960	1.0943	1.0943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.581	H1	C2	C12	111.428
C2	C4	H3	116.225	C2	C4	C6	130.346
C2	C12	H10	107.141	C2	C12	H11	107.141
C2	C12	C16	119.341	H3	C4	C6	113.429
C4	C2	C12	132.991	C4	C6	H5	118.373
C4	C6	C9	122.634	H5	C6	C9	118.993
C6	C9	H7	121.873	C6	C9	H8	121.537
H7	C9	H8	116.589	H10	C12	H11	105.263
H10	C12	C16	108.548	H11	C12	C16	108.548
C12	C16	H13	109.442	C12	C16	H14	111.226
C12	C16	H15	111.226	H13	C16	H14	107.919
H13	C16	H15	107.919	H14	C16	H15	108.995

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

using model chemistry: B3LYP/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	0.181
2	C	-0.141
3	H	0.179
4	C	-0.194
5	H	0.196
6	C	-0.210
7	H	0.185
8	H	0.180
9	C	-0.372
10	H	0.206
11	H	0.206
12	C	-0.436
13	H	0.190
14	H	0.197
15	H	0.197
16	C	-0.566

	x	y	z	Total
	-0.513	-0.434	0.000	0.672
CHELPG
AIM
ESP

	x	y	z
x	14.187	2.577	0.000
y	2.577	9.509	0.000
z	0.000	0.000	4.500

<r²>	219.161
(<r²>)^1/2	14.804

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

using model chemistry: B3LYP/3-21G*

States and conformations

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