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	-232.091423
Energy at 298.15K	-232.100343
Nuclear repulsion energy	226.839473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3110	6.52
2	A	3153	3106	16.65
3	A	3131	3084	5.06
4	A	3126	3079	7.64
5	A	3112	3066	8.36
6	A	3060	3014	13.59
7	A	2993	2948	12.03
8	A	2957	2913	34.73
9	A	1643	1619	5.52
10	A	1423	1402	7.05
11	A	1400	1379	6.28
12	A	1349	1329	4.71
13	A	1346	1325	3.48
14	A	1286	1266	3.85
15	A	1246	1227	0.03
16	A	1172	1154	2.90
17	A	1137	1120	3.02
18	A	1089	1072	1.86
19	A	1058	1042	0.39
20	A	1046	1030	0.35
21	A	1028	1013	2.88
22	A	1011	996	3.90
23	A	999	984	14.74
24	A	975	960	5.78
25	A	948	934	3.89
26	A	913	900	10.84
27	A	904	891	1.34
28	A	868	855	4.53
29	A	791	779	11.78
30	A	781	769	13.72
31	A	763	751	0.91
32	A	703	693	48.21
33	A	660	650	2.90
34	A	469	462	8.81
35	A	347	342	1.08
36	A	280	276	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.635	-0.775	-0.384
C2	-0.794	-1.139	-0.043
C3	0.719	0.739	-0.441
C4	1.432	-0.033	0.640
C5	-1.451	0.184	0.209
C6	-0.629	1.210	-0.063
H7	1.182	-1.387	-1.109
H8	-1.289	-1.676	-0.877
H9	-0.856	-1.814	0.833
H10	1.310	1.271	-1.195
H11	1.027	0.053	1.656
H12	2.523	-0.112	0.579
H13	-2.476	0.281	0.581
H14	-0.892	2.269	0.027

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5130	1.5180	1.4945	2.3714	2.3751	1.0945	2.1807	2.1870	2.3020	2.2364	2.2201	3.4246	3.4307
C2	1.5130		2.4439	2.5773	1.4983	2.3542	2.2580	1.1084	1.1080	3.3995	2.7614	3.5267	2.2883	3.4098
C3	1.5180	2.4439		1.5073	2.3323	1.4768	2.2758	3.1706	3.2591	1.0956	2.2279	2.2404	3.3859	2.2704
C4	1.4945	2.5773	1.5073		2.9231	2.5068	2.2254	3.5216	2.9059	2.2537	1.0973	1.0953	3.9211	3.3278
C5	2.3714	1.4983	2.3323	2.9231		1.3424	3.3367	2.1593	2.1758	3.2827	2.8734	4.0020	1.0951	2.1664
C6	2.3751	2.3542	1.4768	2.5068	1.3424		3.3336	3.0697	3.1614	2.2463	2.6525	3.4774	2.1657	1.0952
H7	1.0945	2.2580	2.2758	2.2254	3.3367	3.3336		2.4981	2.8471	2.6616	3.1211	2.5040	4.3609	4.3536
H8	2.1807	1.1084	3.1706	3.5216	2.1593	3.0697	2.4981		1.7696	3.9415	3.8434	4.3693	2.7137	4.0662
H9	2.1870	1.1080	3.2591	2.9059	2.1758	3.1614	2.8471	1.7696		4.2800	2.7769	3.7914	2.6598	4.1616
H10	2.3020	3.3995	1.0956	2.2537	3.2827	2.2463	2.6616	3.9415	4.2800		3.1129	2.5554	4.2979	2.7093
H11	2.2364	2.7614	2.2279	1.0973	2.8734	2.6525	3.1211	3.8434	2.7769	3.1129		1.8500	3.6720	3.3540
H12	2.2201	3.5267	2.2404	1.0953	4.0020	3.4774	2.5040	4.3693	3.7914	2.5554	1.8500		5.0143	4.1996
H13	3.4246	2.2883	3.3859	3.9211	1.0951	2.1657	4.3609	2.7137	2.6598	4.2979	3.6720	5.0143		2.6018
H14	3.4307	3.4098	2.2704	3.3278	2.1664	1.0952	4.3536	4.0662	4.1616	2.7093	3.3540	4.1996	2.6018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.903	C1	C2	H8	111.652
C1	C2	H9	112.183	C1	C3	C4	59.206
C1	C3	C6	104.939	C1	C3	H10	122.652
C1	C4	C3	60.753	C1	C4	H11	118.479
C1	C4	H12	117.182	C2	C1	C3	107.469
C2	C1	C4	117.949	C2	C1	H7	119.108
C2	C5	C6	111.824	C2	C5	H13	123.107
C3	C1	C4	60.041	C3	C1	H7	120.312
C3	C4	H11	116.723	C3	C4	H12	117.949
C3	C6	C5	111.553	C3	C6	H14	123.256
C4	C1	H7	117.701	C4	C3	C6	114.282
C4	C3	H10	119.107	C5	C2	H8	110.972
C5	C2	H9	112.326	C5	C6	H14	125.128
C6	C3	H10	120.955	C6	C5	H13	125.065
H8	C2	H9	105.951	H11	C4	H12	115.077

All results from a given calculation for C₆H₈ (Bicyclo[3.1.0]hex-2-ene)

using model chemistry: LSDA/6-31+G**

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	-0.038
2	C	-0.573
3	C	-0.101
4	C	-0.443
5	C	-0.082
6	C	-0.152
7	H	0.172
8	H	0.185
9	H	0.194
10	H	0.169
11	H	0.185
12	H	0.178
13	H	0.153
14	H	0.152

	x	y	z	Total
	0.221	-0.302	-0.130	0.396
CHELPG
AIM
ESP

	x	y	z
x	10.874	0.493	-0.155
y	0.493	10.341	-0.107
z	-0.155	-0.107	8.244

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H8 (Bicyclo[3.1.0]hex-2-ene)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for C₆H₈ (Bicyclo[3.1.0]hex-2-ene)