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	-234.339189
Energy at 298.15K
HF Energy	-234.073278
Nuclear repulsion energy	244.347178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	3085	18.38
2	A	3210	3046	19.27
3	A	3202	3037	16.76
4	A	3170	3008	23.11
5	A	3145	2984	44.22
6	A	3116	2956	48.37
7	A	3114	2955	20.11
8	A	3096	2937	11.77
9	A	3074	2916	24.02
10	A	3072	2914	62.39
11	A	1568	1487	2.08
12	A	1545	1465	2.72
13	A	1541	1462	0.25
14	A	1535	1456	2.14
15	A	1432	1358	1.39
16	A	1398	1326	0.51
17	A	1370	1299	2.01
18	A	1360	1290	0.57
19	A	1346	1277	0.36
20	A	1289	1223	0.86
21	A	1240	1177	0.04
22	A	1229	1166	1.26
23	A	1210	1148	0.41
24	A	1159	1100	0.16
25	A	1127	1069	1.27
26	A	1109	1052	0.65
27	A	1093	1037	0.14
28	A	1075	1020	6.15
29	A	1015	963	0.60
30	A	992	941	3.47
31	A	992	941	1.03
32	A	916	869	0.14
33	A	907	860	0.13
34	A	889	844	1.33
35	A	846	802	7.72
36	A	838	795	0.91
37	A	778	738	8.98
38	A	634	601	1.27
39	A	618	586	0.53
40	A	399	378	0.67
41	A	297	282	0.07
42	A	250	237	0.02

Atom	x (Å)	y (Å)	z (Å)
H1	-2.516	-0.000	0.705
H2	-0.988	-0.001	1.689
C3	1.395	-0.000	0.416
H4	1.299	-0.000	1.505
H5	2.466	-0.000	0.194
C6	0.672	-1.228	-0.182
H7	0.733	-2.103	0.474
H8	1.120	-1.507	-1.143
C9	0.672	1.228	-0.182
H10	1.121	1.507	-1.143
H11	0.733	2.103	0.474
C12	-1.431	-0.000	0.697
C13	-0.755	-0.755	-0.419
H14	-1.377	-1.314	-1.111
C15	-0.755	0.755	-0.418
H16	-1.377	1.315	-1.111

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	C13	H14	C15	H16
H1		1.8179	3.9220	3.8984	5.0080	3.5294	3.8770	4.3485	3.5298	4.3487	3.8777	1.0854	2.2211	2.5141	2.2213	2.5143
H2	1.8179		2.7022	2.2945	3.7636	2.7864	2.9763	3.8387	2.7870	3.8392	2.9774	1.0867	2.2508	3.1175	2.2509	3.1176
C3	3.9220	2.7022		1.0939	1.0933	1.5454	2.2052	2.1851	1.5454	2.1851	2.2052	2.8399	2.4265	3.4266	2.4265	3.4266
H4	3.8984	2.2945	1.0939		1.7553	2.1792	2.4094	3.0519	2.1793	3.0520	2.4096	2.8470	2.9136	3.9664	2.9135	3.9663
H5	5.0080	3.7636	1.0933	1.7553		2.2061	2.7388	2.4220	2.2061	2.4220	2.7388	3.9289	3.3639	4.2655	3.3640	4.2656
C6	3.5294	2.7864	1.5454	2.1792	2.2061		1.0954	1.0962	2.4555	2.9328	3.3951	2.5887	1.5213	2.2510	2.4541	3.3943
H7	3.8770	2.9763	2.2052	2.4094	2.7388	1.0954		1.7658	3.3950	3.9739	4.2054	3.0254	2.1969	2.7544	3.3431	4.3173
H8	4.3485	3.8387	2.1851	3.0519	2.4220	1.0962	1.7658		2.9330	3.0138	3.9740	3.4878	2.1465	2.5052	3.0265	3.7682
C9	3.5298	2.7870	1.5454	2.1793	2.2061	2.4555	3.3950	2.9330		1.0962	1.0953	2.5889	2.4539	3.3940	1.5213	2.2510
H10	4.3487	3.8392	2.1851	3.0520	2.4220	2.9328	3.9739	3.0138	1.0962		1.7658	3.4879	3.0260	3.7675	2.1465	2.5052
H11	3.8777	2.9774	2.2052	2.4096	2.7388	3.3951	4.2054	3.9740	1.0953	1.7658		3.0259	3.3431	4.3171	2.1969	2.7541
C12	1.0854	1.0867	2.8399	2.8470	3.9289	2.5887	3.0254	3.4878	2.5889	3.4879	3.0259		1.5069	2.2356	1.5069	2.2356
C13	2.2211	2.2508	2.4265	2.9136	3.3639	1.5213	2.1969	2.1465	2.4539	3.0260	3.3431	1.5069		1.0859	1.5100	2.2689
H14	2.5141	3.1175	3.4266	3.9664	4.2655	2.2510	2.7544	2.5052	3.3940	3.7675	4.3171	2.2356	1.0859		2.2688	2.6281
C15	2.2213	2.2509	2.4265	2.9135	3.3640	2.4541	3.3431	3.0265	1.5213	2.1465	2.1969	1.5069	1.5100	2.2688		1.0860
H16	2.5143	3.1176	3.4266	3.9663	4.2656	3.3943	4.3173	3.7682	2.2510	2.5052	2.7541	2.2356	2.2689	2.6281	1.0860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	172.521	C1	C3	H11	72.476
C1	C3	H14	39.288	C1	C4	C6	63.845
C1	C4	H12	4.644	C1	C4	H13	34.359
C2	C5	C3	11.707	C2	C5	C6	47.272
C2	C5	H15	36.273	C2	C6	C4	53.354
C2	C6	C5	97.165	C2	C6	H16	59.621
C3	C1	C4	16.078	C3	C1	H9	23.176
C3	C1	H10	30.075	C3	C5	C6	40.393
C3	C5	H15	25.771	C4	C1	H9	33.658
C4	C1	H10	43.009	C4	C6	C5	47.185
C4	C6	H16	87.914	C5	C2	C6	35.562
C5	C2	H7	46.145	C5	C2	H8	37.139
C5	C3	H11	107.410	C5	C3	H14	134.567
C5	C6	H16	96.930	C6	C2	H7	21.590
C6	C2	H8	5.380	C6	C4	H12	60.271
C6	C4	H13	30.660	C6	C5	H15	46.799
H7	C2	H8	26.350	H9	C1	H10	10.671
H11	C3	H14	97.733	H12	C4	H13	30.300

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

using model chemistry: B2PLYP=FULLultrafine/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

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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