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	-231.999160
Energy at 298.15K	-232.008286
Nuclear repulsion energy	225.863281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3126	7.32
2	A	3259	3118	19.68
3	A	3245	3104	9.00
4	A	3238	3097	8.76
5	A	3228	3088	0.44
6	A	3167	3030	12.21
7	A	3099	2965	15.69
8	A	3060	2927	29.84
9	A	1678	1606	1.40
10	A	1521	1455	4.20
11	A	1498	1434	4.90
12	A	1399	1339	5.79
13	A	1371	1312	2.50
14	A	1327	1270	1.39
15	A	1314	1257	3.71
16	A	1239	1185	4.77
17	A	1194	1142	1.52
18	A	1164	1113	0.78
19	A	1123	1075	0.58
20	A	1113	1064	2.31
21	A	1095	1047	11.07
22	A	1070	1024	11.44
23	A	1024	980	1.55
24	A	1003	959	0.91
25	A	980	938	2.36
26	A	940	899	7.78
27	A	937	896	4.31
28	A	896	857	1.99
29	A	826	790	10.12
30	A	784	750	12.96
31	A	780	746	2.28
32	A	748	716	52.88
33	A	691	661	1.40
34	A	490	469	8.43
35	A	355	339	0.98
36	A	283	271	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.647	-0.781	-0.398
C2	-0.791	-1.157	-0.041
C3	0.723	0.750	-0.454
C4	1.430	-0.025	0.657
C5	-1.455	0.188	0.209
C6	-0.640	1.211	-0.061
H7	1.190	-1.385	-1.111
H8	-1.284	-1.686	-0.867
H9	-0.830	-1.803	0.843
H10	1.300	1.280	-1.198
H11	1.000	0.056	1.648
H12	2.510	-0.098	0.612
H13	-2.470	0.272	0.575
H14	-0.900	2.257	0.027

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5284	1.5343	1.5159	2.3928	2.3953	1.0805	2.1829	2.1833	2.3059	2.2387	2.2267	3.4304	3.4356
C2	1.5284		2.4701	2.5888	1.5208	2.3731	2.2626	1.0971	1.0960	3.4138	2.7447	3.5279	2.2891	3.4167
C3	1.5343	2.4701		1.5281	2.3452	1.4913	2.2819	3.1828	3.2579	1.0805	2.2311	2.2469	3.3882	2.2662
C4	1.5159	2.5888	1.5281		2.9272	2.5152	2.2434	3.5276	2.8815	2.2718	1.0834	1.0836	3.9115	3.3216
C5	2.3928	1.5208	2.3452	2.9272		1.3358	3.3482	2.1672	2.1806	3.2811	2.8485	3.9957	1.0817	2.1501
C6	2.3953	2.3731	1.4913	2.5152	1.3358		3.3447	3.0747	3.1522	2.2498	2.6349	3.4765	2.1527	1.0815
H7	1.0805	2.2626	2.2819	2.2434	3.3482	3.3447		2.5036	2.8419	2.6688	3.1185	2.5235	4.3563	4.3500
H8	2.1829	1.0971	3.1828	3.5276	2.1672	3.0747	2.5036		1.7737	3.9477	3.8175	4.3705	2.7050	4.0607
H9	2.1833	1.0960	3.2579	2.8815	2.1806	3.1522	2.8419	1.7737		4.2676	2.7296	3.7574	2.6577	4.1417
H10	2.3059	3.4138	1.0805	2.2718	3.2811	2.2498	2.6688	3.9477	4.2676		3.1126	2.5762	4.2862	2.7008
H11	2.2387	2.7447	2.2311	1.0834	2.8485	2.6349	3.1185	3.8175	2.7296	3.1126		1.8381	3.6379	3.3291
H12	2.2267	3.5279	2.2469	1.0836	3.9957	3.4765	2.5235	4.3705	3.7574	2.5762	1.8381		4.9934	4.1852
H13	3.4304	2.2891	3.3882	3.9115	1.0817	2.1527	4.3563	2.7050	2.6577	4.2862	3.6379	4.9934		2.5893
H14	3.4356	3.4167	2.2662	3.3216	2.1501	1.0815	4.3500	4.0607	4.1417	2.7008	3.3291	4.1852	2.5893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.388	C1	C2	H8	111.429
C1	C2	H9	111.531	C1	C3	C4	59.341
C1	C3	C6	104.676	C1	C3	H10	122.785
C1	C4	C3	60.534	C1	C4	H11	117.963
C1	C4	H12	116.894	C2	C1	C3	107.509
C2	C1	C4	116.504	C2	C1	H7	119.290
C2	C5	C6	112.186	C2	C5	H13	122.278
C3	C1	C4	60.125	C3	C1	H7	120.553
C3	C4	H11	116.336	C3	C4	H12	117.696
C3	C6	C5	111.987	C3	C6	H14	122.687
C4	C1	H7	118.586	C4	C3	C6	112.812
C4	C3	H10	120.143	C5	C2	H8	110.714
C5	C2	H9	111.848	C5	C6	H14	125.282
C6	C3	H10	121.208	C6	C5	H13	125.533
H8	C2	H9	107.948	H11	C4	H12	116.037

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

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	C	-0.262
2	C	-0.422
3	C	-0.343
4	C	-0.362
5	C	-0.210
6	C	-0.123
7	H	0.216
8	H	0.223
9	H	0.224
10	H	0.211
11	H	0.224
12	H	0.220
13	H	0.200
14	H	0.203

	x	y	z	Total
	0.148	-0.191	-0.045	0.246
CHELPG
AIM
ESP

	x	y	z
x	8.792	0.557	-0.351
y	0.557	8.285	-0.111
z	-0.351	-0.111	5.944

<r²>	130.409
(<r²>)^1/2	11.420

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

using model chemistry: B1B95/3-21G

States and conformations

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