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	-234.563305
Energy at 298.15K	-234.572245
Nuclear repulsion energy	206.437262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	2995	32.85
2	A	3137	2986	8.24
3	A	3077	2928	29.37
4	A	3062	2914	28.62
5	A	3060	2912	44.47
6	A	3047	2900	18.46
7	A	2378	2264	0.02
8	A	1513	1440	8.17
9	A	1501	1428	1.04
10	A	1487	1415	8.76
11	A	1481	1410	1.46
12	A	1424	1355	3.18
13	A	1421	1352	2.05
14	A	1394	1326	2.53
15	A	1309	1246	7.66
16	A	1183	1126	0.69
17	A	1122	1068	2.94
18	A	1066	1014	0.83
19	A	1053	1002	0.77
20	A	909	865	3.99
21	A	779	741	0.26
22	A	491	468	1.83
23	A	341	324	0.30
24	A	280	266	8.33
25	A	103	98	2.33
26	A	3141	2990	57.76
27	A	3137	2986	8.22
28	A	3117	2966	2.34
29	A	3083	2934	5.36
30	A	1508	1435	9.92
31	A	1487	1415	8.17
32	A	1328	1264	0.00
33	A	1262	1201	0.10
34	A	1124	1070	0.19
35	A	1052	1001	0.86
36	A	876	834	0.66
37	A	746	710	2.61
38	A	386	368	0.00
39	A	245	233	0.19
40	A	220	210	12.08
41	A	84	80	0.47
42	A	21	20	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.213	-2.828	0.000
C2	-1.716	2.867	0.000
C3	0.926	-0.305	0.000
C4	0.000	0.824	0.000
C5	0.223	-1.670	0.000
C6	-0.782	1.749	0.000
H7	0.695	-3.791	0.000
H8	-2.751	2.514	0.000
H9	1.859	-2.800	0.883
H10	1.859	-2.800	-0.883
H11	-0.430	-1.732	-0.877
H12	-0.430	-1.732	0.877
H13	1.582	-0.235	-0.876
H14	1.582	-0.235	0.876
H15	-1.577	3.496	0.884
H16	-1.577	3.496	-0.884

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4039	2.5395	3.8486	1.5235	4.9927	1.0932	6.6526	1.0948	1.0948	2.1609	2.1609	2.7622	2.7622	6.9689	6.9689
C2	6.4039		4.1276	2.6675	4.9337	1.4569	7.0807	1.0938	6.7577	6.7577	4.8546	4.8546	4.6113	4.6113	1.0938	1.0938
C3	2.5395	4.1276		1.4601	1.5348	2.6707	3.4934	4.6333	2.8061	2.8061	2.1540	2.1540	1.0973	1.0973	4.6363	4.6363
C4	3.8486	2.6675	1.4601		2.5040	1.2107	4.6671	3.2289	4.1675	4.1675	2.7358	2.7358	2.0960	2.0960	3.2263	3.2263
C5	1.5235	4.9337	1.5348	2.5040		3.5633	2.1729	5.1338	2.1753	2.1753	1.0949	1.0949	2.1618	2.1618	5.5419	5.5419
C6	4.9927	1.4569	2.6707	1.2107	3.5633		5.7331	2.1131	5.3330	5.3330	3.6062	3.6062	3.2079	3.2079	2.1138	2.1138
H7	1.0932	7.0807	3.4934	4.6671	2.1729	5.7331		7.1856	1.7658	1.7658	2.5049	2.5049	3.7683	3.7683	7.6842	7.6842
H8	6.6526	1.0938	4.6333	3.2289	5.1338	2.1131	7.1856		7.0903	7.0903	4.9179	4.9179	5.2062	5.2062	1.7672	1.7672
H9	1.0948	6.7577	2.8061	4.1675	2.1753	5.3330	1.7658	7.0903		1.7666	3.0784	2.5256	3.1226	2.5796	7.1726	7.3871
H10	1.0948	6.7577	2.8061	4.1675	2.1753	5.3330	1.7658	7.0903	1.7666		2.5256	3.0784	2.5796	3.1226	7.3871	7.1726
H11	2.1609	4.8546	2.1540	2.7358	1.0949	3.6062	2.5049	4.9179	3.0784	2.5256		1.7534	2.5073	3.0594	5.6344	5.3523
H12	2.1609	4.8546	2.1540	2.7358	1.0949	3.6062	2.5049	4.9179	2.5256	3.0784	1.7534		3.0594	2.5073	5.3523	5.6344
H13	2.7622	4.6113	1.0973	2.0960	2.1618	3.2079	3.7683	5.2062	3.1226	2.5796	2.5073	3.0594		1.7529	5.1964	4.8892
H14	2.7622	4.6113	1.0973	2.0960	2.1618	3.2079	3.7683	5.2062	2.5796	3.1226	3.0594	2.5073	1.7529		4.8892	5.1964
H15	6.9689	1.0938	4.6363	3.2263	5.5419	2.1138	7.6842	1.7672	7.1726	7.3871	5.6344	5.3523	5.1964	4.8892		1.7676
H16	6.9689	1.0938	4.6363	3.2263	5.5419	2.1138	7.6842	1.7672	7.3871	7.1726	5.3523	5.6344	4.8892	5.1964	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.269	C1	C5	H11	110.154
C1	C5	H12	110.154	C2	C6	C4	179.666
C3	C4	C6	179.128	C3	C5	H11	108.840
C3	C5	H12	108.840	C4	C3	C5	113.437
C4	C3	H13	109.260	C4	C3	H14	109.260
C5	C1	H7	111.212	C5	C1	H9	111.312
C5	C1	H10	111.312	C5	C3	H13	109.302
C5	C3	H14	109.302	C6	C2	H8	111.079
C6	C2	H15	111.135	C6	C2	H16	111.135
H7	C1	H9	107.620	H7	C1	H10	107.620
H8	C2	H15	107.763	H8	C2	H16	107.763
H9	C1	H10	107.575	H11	C5	H12	106.398
H13	C3	H14	106.011	H15	C2	H16	107.806

All results from a given calculation for C₆H₁₀ (2-Hexyne)

using model chemistry: mPW1PW91/6-31+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	-0.607
2	C	-0.609
3	C	-0.545
4	C	0.223
5	C	-0.198
6	C	-0.076
7	H	0.171
8	H	0.194
9	H	0.166
10	H	0.166
11	H	0.176
12	H	0.176
13	H	0.188
14	H	0.188
15	H	0.194
16	H	0.194

	x	y	z	Total
	-0.143	-0.099	0.000	0.174
CHELPG
AIM
ESP

<r²>	293.975
(<r²>)^1/2	17.146

All results from a given calculation for C6H10 (2-Hexyne)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀ (2-Hexyne)