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	-234.563230
Energy at 298.15K	-234.575186
HF Energy	-234.563230
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3081	21.29
2	A'	3218	3052	17.99
3	A'	3163	3000	27.76
4	A'	3149	2987	39.77
5	A'	3121	2960	47.97
6	A'	3093	2934	14.04
7	A'	3073	2915	27.38
8	A'	1557	1477	4.33
9	A'	1533	1454	3.39
10	A'	1524	1446	1.63
11	A'	1422	1349	0.77
12	A'	1358	1288	0.63
13	A'	1282	1216	0.97
14	A'	1220	1157	1.21
15	A'	1150	1091	0.19
16	A'	1087	1031	0.12
17	A'	993	942	4.11
18	A'	919	871	0.14
19	A'	893	847	1.42
20	A'	845	802	9.74
21	A'	833	790	0.05
22	A'	636	603	1.32
23	A'	405	384	0.82
24	A'	242	229	0.01
25	A"	3209	3044	17.93
26	A"	3119	2958	23.12
27	A"	3071	2913	63.55
28	A"	1520	1442	0.77
29	A"	1387	1316	1.30
30	A"	1362	1292	1.83
31	A"	1330	1262	0.40
32	A"	1233	1169	0.08
33	A"	1204	1142	0.38
34	A"	1119	1062	1.52
35	A"	1104	1048	0.81
36	A"	1067	1012	6.63
37	A"	1015	962	0.79
38	A"	989	938	1.05
39	A"	899	852	0.23
40	A"	775	735	10.54
41	A"	616	584	0.66
42	A"	293	278	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.166	1.455	0.000
C2	-0.922	-1.307	0.000
C3	0.285	0.633	1.225
C4	0.285	0.633	-1.225
C5	0.285	-0.814	0.755
C6	0.285	-0.814	-0.755
H7	-1.099	-2.379	0.000
H8	-1.833	-0.714	0.000
H9	-1.256	1.561	0.000
H10	0.246	2.468	0.000
H11	-0.354	0.806	2.099
H12	-0.354	0.806	-2.099
H13	1.307	0.912	-1.507
H14	1.307	0.912	1.507
H15	0.867	-1.541	1.314
H16	0.867	-1.541	-1.314

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8638	1.5429	1.5429	2.4338	2.4338	3.9455	2.7353	1.0948	1.0940	2.2050	2.2050	2.1767	2.1767	3.4310	3.4310
C2	2.8638		2.5930	2.5930	1.5069	1.5069	1.0859	1.0872	2.8880	3.9522	3.0328	3.0328	3.4886	3.4886	2.2321	2.2321
C3	1.5429	2.5930		2.4508	1.5218	2.4532	3.5338	2.7931	2.1765	2.2069	1.0960	3.3898	2.9310	1.0970	2.2527	3.3935
C4	1.5429	2.5930	2.4508		2.4532	1.5218	3.5338	2.7931	2.1765	2.2069	3.3898	1.0960	1.0970	2.9310	3.3935	2.2527
C5	2.4338	1.5069	1.5218	2.4532		1.5107	2.2211	2.2509	2.9306	3.3684	2.2001	3.3441	3.0243	2.1431	1.0861	2.2694
C6	2.4338	1.5069	2.4532	1.5218	1.5107		2.2211	2.2509	2.9306	3.3684	3.3441	2.2001	2.1431	3.0243	2.2694	1.0861
H7	3.9455	1.0859	3.5338	3.5338	2.2211	2.2211		1.8196	3.9432	5.0301	3.8869	3.8869	4.3468	4.3468	2.5085	2.5085
H8	2.7353	1.0872	2.7931	2.7931	2.2509	2.2509	1.8196		2.3473	3.8011	2.9845	2.9845	3.8445	3.8445	3.1147	3.1147
H9	1.0948	2.8880	2.1765	2.1765	2.9306	2.9306	3.9432	2.3473		1.7546	2.4064	2.4064	3.0437	3.0437	3.9824	3.9824
H10	1.0940	3.9522	2.2069	2.2069	3.3684	3.3684	5.0301	3.8011	1.7546		2.7436	2.7436	2.4121	2.4121	4.2647	4.2647
H11	2.2050	3.0328	1.0960	3.3898	2.2001	3.3441	3.8869	2.9845	2.4064	2.7436		4.1984	3.9719	1.7667	2.7600	4.3188
H12	2.2050	3.0328	3.3898	1.0960	3.3441	2.2001	3.8869	2.9845	2.4064	2.7436	4.1984		1.7667	3.9719	4.3188	2.7600
H13	2.1767	3.4886	2.9310	1.0970	3.0243	2.1431	4.3468	3.8445	3.0437	2.4121	3.9719	1.7667		3.0142	3.7649	2.5005
H14	2.1767	3.4886	1.0970	2.9310	2.1431	3.0243	4.3468	3.8445	3.0437	2.4121	1.7667	3.9719	3.0142		2.5005	3.7649
H15	3.4310	2.2321	2.2527	3.3935	1.0861	2.2694	2.5085	3.1147	3.9824	4.2647	2.7600	4.3188	3.7649	2.5005		2.6283
H16	3.4310	2.2321	3.3935	2.2527	2.2694	1.0861	2.5085	3.1147	3.9824	4.2647	4.3188	2.7600	2.5005	3.7649	2.6283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	105.145	C1	C3	H11	112.247
C1	C3	H14	109.933	C1	C4	C6	105.145
C1	C4	H12	112.247	C1	C4	H13	109.933
C2	C5	C3	117.778	C2	C5	C6	59.916
C2	C5	H15	117.912	C2	C6	C4	117.778
C2	C6	C5	59.916	C2	C6	H16	117.912
C3	C1	C4	105.164	C3	C1	H9	110.048
C3	C1	H10	112.524	C3	C5	C6	107.993
C3	C5	H15	118.537	C4	C1	H9	110.048
C4	C1	H10	112.524	C4	C6	C5	107.993
C4	C6	H16	118.537	C5	C2	C6	60.168
C5	C2	H7	116.954	C5	C2	H8	119.507
C5	C3	H11	113.376	C5	C3	H14	108.756
C5	C6	H16	120.967	C6	C2	H7	116.954
C6	C2	H8	119.507	C6	C4	H12	113.376
C6	C4	H13	108.756	C6	C5	H15	120.967
H7	C2	H8	113.715	H9	C1	H10	106.572
H11	C3	H14	107.340	H12	C4	H13	107.340

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

using model chemistry: wB97X-D/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	-0.355
2	C	-0.362
3	C	-0.290
4	C	-0.290
5	C	-0.161
6	C	-0.161
7	H	0.171
8	H	0.166
9	H	0.161
10	H	0.164
11	H	0.159
12	H	0.159
13	H	0.157
14	H	0.157
15	H	0.163
16	H	0.163

	x	y	z	Total
	0.177	0.073	0.000	0.192
CHELPG
AIM
ESP

	x	y	z
x	8.033	0.303	0.000
y	0.303	8.907	0.000
z	0.000	0.000	8.491

<r²>	141.490
(<r²>)^1/2	11.895

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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