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	-234.330495
Energy at 298.15K	-234.342468
HF Energy	-234.073266
Nuclear repulsion energy	244.275836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3087	18.40
2	A'	3211	3048	19.37
3	A'	3171	3010	23.14
4	A'	3145	2985	44.51
5	A'	3116	2958	48.24
6	A'	3095	2938	11.88
7	A'	3074	2918	24.01
8	A'	1566	1486	1.78
9	A'	1544	1465	3.03
10	A'	1535	1457	2.10
11	A'	1431	1358	1.43
12	A'	1360	1290	0.56
13	A'	1288	1223	0.85
14	A'	1229	1166	1.25
15	A'	1159	1100	0.16
16	A'	1093	1037	0.14
17	A'	991	941	3.48
18	A'	916	869	0.14
19	A'	889	844	1.36
20	A'	846	803	7.84
21	A'	837	794	0.76
22	A'	633	601	1.24
23	A'	399	378	0.67
24	A'	246	234	0.02
25	A"	3202	3039	16.81
26	A"	3115	2957	20.07
27	A"	3072	2916	62.54
28	A"	1541	1463	0.23
29	A"	1397	1326	0.50
30	A"	1369	1299	2.01
31	A"	1345	1277	0.34
32	A"	1240	1177	0.03
33	A"	1209	1148	0.40
34	A"	1127	1070	1.29
35	A"	1108	1052	0.64
36	A"	1074	1020	6.14
37	A"	1015	963	0.60
38	A"	991	941	1.03
39	A"	906	860	0.13
40	A"	777	738	8.95
41	A"	618	586	0.54
42	A"	299	284	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.182	1.445	0.000
C2	-0.921	-1.299	0.000
C3	0.289	0.633	1.228
C4	0.289	0.633	-1.228
C5	0.289	-0.813	0.755
C6	0.289	-0.813	-0.755
H7	-1.106	-2.369	0.000
H8	-1.829	-0.700	0.000
H9	-1.272	1.530	0.000
H10	0.213	2.465	0.000
H11	-0.348	0.801	2.103
H12	-0.348	0.801	-2.103
H13	1.310	0.919	-1.508
H14	1.310	0.919	1.508
H15	0.872	-1.540	1.314
H16	0.872	-1.540	-1.314

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8420	1.5459	1.5459	2.4276	2.4276	3.9241	2.7047	1.0940	1.0934	2.2058	2.2058	2.1856	2.1856	3.4276	3.4276
C2	2.8420		2.5899	2.5899	1.5074	1.5074	1.0855	1.0868	2.8504	3.9309	3.0267	3.0267	3.4890	3.4890	2.2361	2.2361
C3	1.5459	2.5899		2.4564	1.5219	2.4549	3.5308	2.7880	2.1799	2.2065	1.0955	3.3959	2.9343	1.0963	2.2516	3.3950
C4	1.5459	2.5899	2.4564		2.4549	1.5219	3.5308	2.7880	2.1799	2.2065	3.3959	1.0955	1.0963	2.9343	3.3950	2.2516
C5	2.4276	1.5074	1.5219	2.4549		1.5105	2.2217	2.2514	2.9155	3.3648	2.1975	3.3440	3.0274	2.1470	1.0860	2.2693
C6	2.4276	1.5074	2.4549	1.5219	1.5105		2.2217	2.2514	2.9155	3.3648	3.3440	2.1975	2.1470	3.0274	2.2693	1.0860
H7	3.9241	1.0855	3.5308	3.5308	2.2217	2.2217		1.8181	3.9020	5.0101	3.8786	3.8786	4.3496	4.3496	2.5147	2.5147
H8	2.7047	1.0868	2.7880	2.7880	2.2514	2.2514	1.8181		2.2985	3.7665	2.9781	2.9781	3.8403	3.8403	3.1182	3.1182
H9	1.0940	2.8504	2.1799	2.1799	2.9155	2.9155	3.9020	2.2985		1.7552	2.4101	2.4101	3.0524	3.0524	3.9684	3.9684
H10	1.0934	3.9309	2.2065	2.2065	3.3648	3.3648	5.0101	3.7665	1.7552		2.7397	2.7397	2.4222	2.4222	4.2661	4.2661
H11	2.2058	3.0267	1.0955	3.3959	2.1975	3.3440	3.8786	2.9781	2.4101	2.7397		4.2062	3.9754	1.7658	2.7551	4.3181
H12	2.2058	3.0267	3.3959	1.0955	3.3440	2.1975	3.8786	2.9781	2.4101	2.7397	4.2062		1.7658	3.9754	4.3181	2.7551
H13	2.1856	3.4890	2.9343	1.0963	3.0274	2.1470	4.3496	3.8403	3.0524	2.4222	3.9754	1.7658		3.0159	3.7688	2.5054
H14	2.1856	3.4890	1.0963	2.9343	2.1470	3.0274	4.3496	3.8403	3.0524	2.4222	1.7658	3.9754	3.0159		2.5054	3.7688
H15	3.4276	2.2361	2.2516	3.3950	1.0860	2.2693	2.5147	3.1182	3.9684	4.2661	2.7551	4.3181	3.7688	2.5054		2.6285
H16	3.4276	2.2361	3.3950	2.2516	2.2693	1.0860	2.5147	3.1182	3.9684	4.2661	4.3181	2.7551	2.5054	3.7688	2.6285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.614	C1	C3	H11	112.131
C1	C3	H14	110.466	C1	C4	C6	104.614
C1	C4	H12	112.131	C1	C4	H13	110.466
C2	C5	C3	117.508	C2	C5	C6	59.932
C2	C5	H15	118.220	C2	C6	C4	117.508
C2	C6	C5	59.932	C2	C6	H16	118.220
C3	C1	C4	105.218	C3	C1	H9	110.153
C3	C1	H10	112.317	C3	C5	C6	108.105
C3	C5	H15	118.431	C4	C1	H9	110.153
C4	C1	H10	112.317	C4	C6	C5	108.105
C4	C6	H16	118.431	C5	C2	C6	60.136
C5	C2	H7	116.991	C5	C2	H8	119.543
C5	C3	H11	113.186	C5	C3	H14	109.090
C5	C6	H16	120.976	C6	C2	H7	116.991
C6	C2	H8	119.543	C6	C4	H12	113.186
C6	C4	H13	109.090	C6	C5	H15	120.976
H7	C2	H8	113.638	H9	C1	H10	106.729
H11	C3	H14	107.348	H12	C4	H13	107.348

All results from a given calculation for C₆H₁₀ (Bicyclo[3.1.0]hexane)

using model chemistry: B2PLYP/6-31G*

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	-0.333
2	C	-0.343
3	C	-0.265
4	C	-0.265
5	C	-0.154
6	C	-0.154
7	H	0.160
8	H	0.158
9	H	0.152
10	H	0.152
11	H	0.147
12	H	0.147
13	H	0.145
14	H	0.145
15	H	0.153
16	H	0.153

	x	y	z
x	7.936	0.296	0.000
y	0.296	8.851	0.000
z	0.000	0.000	8.418

<r²>	141.853
(<r²>)^1/2	11.910

All results from a given calculation for C6H10 (Bicyclo[3.1.0]hexane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (Bicyclo[3.1.0]hexane)