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	-234.699634
Energy at 298.15K	-234.709413
HF Energy	-234.699634
Nuclear repulsion energy	212.253100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3103	7.88
2	A	3132	3024	2.45
3	A	3119	3011	37.21
4	A	3071	2965	22.26
5	A	3004	2900	8.92
6	A	1706	1647	6.64
7	A	1485	1434	3.33
8	A	1455	1405	2.52
9	A	1368	1320	0.35
10	A	1330	1284	0.82
11	A	1247	1203	0.03
12	A	1095	1057	0.03
13	A	1032	996	6.22
14	A	1022	987	4.08
15	A	957	924	8.76
16	A	946	914	14.58
17	A	790	763	0.31
18	A	635	613	8.06
19	A	418	403	0.02
20	A	351	339	0.13
21	A	101	97	0.04
22	A	74	72	0.04
23	B	3214	3103	26.13
24	B	3132	3024	7.62
25	B	3119	3011	13.74
26	B	3055	2949	9.13
27	B	3008	2904	35.29
28	B	1709	1650	24.25
29	B	1499	1447	9.88
30	B	1459	1408	0.22
31	B	1335	1289	0.54
32	B	1315	1270	0.44
33	B	1284	1239	2.38
34	B	1181	1140	2.15
35	B	1035	999	23.03
36	B	967	934	4.06
37	B	950	917	74.93
38	B	931	899	0.42
39	B	667	644	22.72
40	B	441	426	1.83
41	B	221	213	0.22
42	B	117	113	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.647	-0.289
C2	0.421	-0.647	-0.289
C3	0.421	1.887	-0.334
C4	-0.421	-1.887	-0.334
C5	0.432	2.842	0.589
C6	-0.432	-2.842	0.589
H7	-1.085	0.629	-1.162
H8	-1.064	0.663	0.595
H9	1.085	-0.629	-1.162
H10	1.064	-0.663	0.595
H11	1.074	1.985	-1.200
H12	-1.074	-1.985	-1.200
H13	1.068	3.714	0.499
H14	-0.200	2.788	1.470
H15	-1.068	-3.714	0.499
H16	0.200	-2.788	1.470

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5440	1.5000	2.5346	2.5134	3.5979	1.0969	1.0932	2.1586	2.1691	2.2035	2.8606	3.4994	2.7795	4.4788	3.9086
C2	1.5440		2.5346	1.5000	3.5979	2.5134	2.1586	2.1691	1.0969	1.0932	2.8606	2.2035	4.4788	3.9086	3.4994	2.7795
C3	1.5000	2.5346		3.8673	1.3282	4.8934	2.1300	2.1371	2.7312	2.7895	1.0886	4.2403	2.1095	2.1097	5.8555	5.0158
C4	2.5346	1.5000	3.8673		4.8934	1.3282	2.7312	2.7895	2.1300	2.1371	4.2403	1.0886	5.8555	5.0158	2.1095	2.1097
C5	2.5134	3.5979	1.3282	4.8934		5.7493	3.2038	2.6428	3.9427	3.5621	2.0850	5.3637	1.0832	1.0851	6.7261	5.7029
C6	3.5979	2.5134	4.8934	1.3282	5.7493		3.9427	3.5621	3.2038	2.6428	5.3637	2.0850	6.7261	5.7029	1.0832	1.0851
H7	1.0969	2.1586	2.1300	2.7312	3.2038	3.9427		1.7574	2.5085	3.0622	2.5497	2.6147	4.1123	3.5170	4.6505	4.5006
H8	1.0932	2.1691	2.1371	2.7895	2.6428	3.5621	1.7574		3.0622	2.5083	3.0885	3.1991	3.7232	2.4547	4.3786	3.7782
H9	2.1586	1.0969	2.7312	2.1300	3.9427	3.2038	2.5085	3.0622		1.7574	2.6147	2.5497	4.6505	4.5006	4.1123	3.5170
H10	2.1691	1.0932	2.7895	2.1371	3.5621	2.6428	3.0622	2.5083	1.7574		3.1991	3.0885	4.3786	3.7782	3.7232	2.4547
H11	2.2035	2.8606	1.0886	4.2403	2.0850	5.3637	2.5497	3.0885	2.6147	3.1991		4.5141	2.4240	3.0649	6.3210	5.5381
H12	2.8606	2.2035	4.2403	1.0886	5.3637	2.0850	2.6147	3.1991	2.5497	3.0885	4.5141		6.3210	5.5381	2.4240	3.0649
H13	3.4994	4.4788	2.1095	5.8555	1.0832	6.7261	4.1123	3.7232	4.6505	4.3786	2.4240	6.3210		1.8460	7.7292	6.6310
H14	2.7795	3.9086	2.1097	5.0158	1.0851	5.7029	3.5170	2.4547	4.5006	3.7782	3.0649	5.5381	1.8460		6.6310	5.5898
H15	4.4788	3.4994	5.8555	2.1095	6.7261	1.0832	4.6505	4.3786	4.1123	3.7232	6.3210	2.4240	7.7292	6.6310		1.8460
H16	3.9086	2.7795	5.0158	2.1097	5.7029	1.0851	4.5006	3.7782	3.5170	2.4547	5.5381	3.0649	6.6310	5.5898	1.8460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.740	C1	C2	H9	108.459
C1	C2	H10	109.483	C1	C3	C5	125.312
C1	C3	H11	115.779	C2	C1	C3	112.740
C2	C1	H7	108.459	C2	C1	H8	109.483
C2	C4	C6	125.312	C2	C4	H12	115.779
C3	C1	H7	109.234	C3	C1	H8	110.009
C3	C5	H13	121.709	C3	C5	H14	121.570
C4	C2	H9	109.234	C4	C2	H10	110.009
C4	C6	H15	121.709	C4	C6	H16	121.570
C5	C3	H11	118.907	C6	C4	H12	118.907
H7	C1	H8	106.723	H9	C2	H10	106.723
H13	C5	H14	116.721	H15	C6	H16	116.721

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

using model chemistry: B3LYP/TZVP

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	-0.242
2	C	-0.242
3	C	-0.078
4	C	-0.078
5	C	-0.265
6	C	-0.265
7	H	0.126
8	H	0.119
9	H	0.126
10	H	0.119
11	H	0.119
12	H	0.119
13	H	0.109
14	H	0.113
15	H	0.109
16	H	0.113

	x	y	z	Total
	0.000	0.000	-0.274	0.274
CHELPG
AIM
ESP

	x	y	z
x	8.400	1.226	0.000
y	1.226	14.107	0.000
z	0.000	0.000	10.059

<r²>	255.366
(<r²>)^1/2	15.980

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

using model chemistry: B3LYP/TZVP

States and conformations

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