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	-234.706696
Energy at 298.15K	-234.716477
HF Energy	-234.706696
Nuclear repulsion energy	212.441928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3105	7.00
2	A	3128	3026	2.57
3	A	3114	3013	34.67
4	A	3064	2965	20.97
5	A	2998	2901	8.51
6	A	1702	1647	6.78
7	A	1481	1433	3.55
8	A	1454	1406	2.07
9	A	1363	1319	0.29
10	A	1327	1284	0.69
11	A	1245	1204	0.00
12	A	1094	1058	0.03
13	A	1033	1000	6.36
14	A	1021	988	3.44
15	A	957	926	10.90
16	A	947	916	11.17
17	A	787	762	0.32
18	A	635	614	7.73
19	A	415	401	0.02
20	A	350	339	0.08
21	A	101	97	0.05
22	A	74	72	0.06
23	B	3209	3105	24.56
24	B	3128	3026	7.14
25	B	3114	3013	12.48
26	B	3047	2948	9.22
27	B	3001	2904	31.82
28	B	1705	1650	28.80
29	B	1496	1447	8.41
30	B	1458	1410	0.15
31	B	1332	1289	0.45
32	B	1313	1270	0.40
33	B	1281	1239	3.25
34	B	1180	1142	1.49
35	B	1037	1003	21.98
36	B	965	934	4.35
37	B	952	921	67.89
38	B	931	901	0.71
39	B	668	646	20.66
40	B	440	425	2.16
41	B	220	213	0.20
42	B	117	113	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.647	-0.287
C2	0.421	-0.647	-0.287
C3	0.421	1.885	-0.333
C4	-0.421	-1.885	-0.333
C5	0.429	2.842	0.587
C6	-0.429	-2.842	0.587
H7	-1.083	0.627	-1.159
H8	-1.063	0.664	0.596
H9	1.083	-0.627	-1.159
H10	1.063	-0.664	0.596
H11	1.075	1.982	-1.196
H12	-1.075	-1.982	-1.196
H13	1.065	3.712	0.495
H14	-0.204	2.790	1.465
H15	-1.065	-3.712	0.495
H16	0.204	-2.790	1.465

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5429	1.4984	2.5325	2.5114	3.5966	1.0956	1.0919	2.1555	2.1676	2.2014	2.8567	3.4957	2.7767	4.4752	3.9076
C2	1.5429		2.5325	1.4984	3.5966	2.5114	2.1555	2.1676	1.0956	1.0919	2.8567	2.2014	4.4752	3.9076	3.4957	2.7767
C3	1.4984	2.5325		3.8637	1.3272	4.8908	2.1281	2.1347	2.7269	2.7881	1.0872	4.2352	2.1069	2.1072	5.8506	5.0138
C4	2.5325	1.4984	3.8637		4.8908	1.3272	2.7269	2.7881	2.1281	2.1347	4.2352	1.0872	5.8506	5.0138	2.1069	2.1072
C5	2.5114	3.5966	1.3272	4.8908		5.7488	3.2006	2.6406	3.9389	3.5628	2.0822	5.3581	1.0817	1.0837	6.7234	5.7045
C6	3.5966	2.5114	4.8908	1.3272	5.7488		3.9389	3.5628	3.2006	2.6406	5.3581	2.0822	6.7234	5.7045	1.0817	1.0837
H7	1.0956	2.1555	2.1281	2.7269	3.2006	3.9389		1.7555	2.5039	3.0586	2.5487	2.6091	4.1076	3.5123	4.6444	4.4968
H8	1.0919	2.1676	2.1347	2.7881	2.6406	3.5628	1.7555		3.0586	2.5067	3.0852	3.1947	3.7194	2.4523	4.3773	3.7801
H9	2.1555	1.0956	2.7269	2.1281	3.9389	3.2006	2.5039	3.0586		1.7555	2.6091	2.5487	4.6444	4.4968	4.1076	3.5123
H10	2.1676	1.0919	2.7881	2.1347	3.5628	2.6406	3.0586	2.5067	1.7555		3.1947	3.0852	4.3773	3.7801	3.7194	2.4523
H11	2.2014	2.8567	1.0872	4.2352	2.0822	5.3581	2.5487	3.0852	2.6091	3.1947		4.5091	2.4197	3.0607	6.3136	5.5320
H12	2.8567	2.2014	4.2352	1.0872	5.3581	2.0822	2.6091	3.1947	2.5487	3.0852	4.5091		6.3136	5.5320	2.4197	3.0607
H13	3.4957	4.4752	2.1069	5.8506	1.0817	6.7234	4.1076	3.7194	4.6444	4.3773	2.4197	6.3136		1.8445	7.7243	6.6303
H14	2.7767	3.9076	2.1072	5.0138	1.0837	5.7045	3.5123	2.4523	4.4968	3.7801	3.0607	5.5320	1.8445		6.6303	5.5947
H15	4.4752	3.4957	5.8506	2.1069	6.7234	1.0817	4.6444	4.3773	4.1076	3.7194	6.3136	2.4197	7.7243	6.6303		1.8445
H16	3.9076	2.7767	5.0138	2.1072	5.7045	1.0837	4.4968	3.7801	3.5123	2.4523	5.5320	3.0607	6.6303	5.5947	1.8445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.746	C1	C2	H9	108.372
C1	C2	H10	109.518	C1	C3	C5	125.338
C1	C3	H11	115.818	C2	C1	C3	112.746
C2	C1	H7	108.372	C2	C1	H8	109.518
C2	C4	C6	125.338	C2	C4	H12	115.818
C3	C1	H7	109.263	C3	C1	H8	110.006
C3	C5	H13	121.660	C3	C5	H14	121.528
C4	C2	H9	109.263	C4	C2	H10	110.006
C4	C6	H15	121.660	C4	C6	H16	121.528
C5	C3	H11	118.842	C6	C4	H12	118.842
H7	C1	H8	106.743	H9	C2	H10	106.743
H13	C5	H14	116.812	H15	C6	H16	116.812

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.024
2	C	0.024
3	C	-0.120
4	C	-0.120
5	C	-0.885
6	C	-0.885
7	H	0.179
8	H	0.094
9	H	0.179
10	H	0.094
11	H	0.227
12	H	0.227
13	H	0.376
14	H	0.104
15	H	0.376
16	H	0.104

	x	y	z	Total
	0.000	0.000	-0.275	0.275
CHELPG
AIM
ESP

	x	y	z
x	9.502	1.064	0.000
y	1.064	15.050	0.000
z	0.000	0.000	10.660

<r²>	255.164
(<r²>)^1/2	15.974

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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