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	-233.281488
Energy at 298.15K	-233.290260
Nuclear repulsion energy	206.939578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3070	3024	20.30
2	A	3043	2997	3.29
3	A	2985	2941	27.68
4	A	2972	2928	19.57
5	A	2968	2923	34.53
6	A	2940	2896	23.59
7	A	2325	2290	0.04
8	A	1439	1418	11.52
9	A	1426	1404	1.78
10	A	1409	1388	11.25
11	A	1400	1379	1.62
12	A	1356	1336	2.47
13	A	1352	1332	4.63
14	A	1329	1309	3.90
15	A	1253	1234	1.16
16	A	1173	1155	6.56
17	A	1090	1073	4.83
18	A	1064	1048	0.20
19	A	995	980	2.37
20	A	892	878	5.81
21	A	775	763	0.45
22	A	477	470	2.00
23	A	331	326	0.25
24	A	271	267	8.93
25	A	98	97	2.40
26	A	3054	3008	36.62
27	A	3043	2997	3.44
28	A	3027	2981	3.71
29	A	2975	2930	5.42
30	A	1432	1411	14.02
31	A	1408	1387	10.40
32	A	1262	1243	0.01
33	A	1197	1179	0.16
34	A	1066	1050	0.84
35	A	994	979	2.32
36	A	836	823	0.95
37	A	722	711	3.83
38	A	367	361	0.01
39	A	246	242	0.21
40	A	218	215	12.97
41	A	84	82	0.60
42	A	20	20	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.237	-2.792	0.000
C2	-1.738	2.831	0.000
C3	0.921	-0.299	0.000
C4	0.000	0.815	0.000
C5	0.237	-1.660	0.000
C6	-0.800	1.734	0.000
H7	0.743	-3.777	0.000
H8	-2.782	2.470	0.000
H9	1.891	-2.748	0.890
H10	1.891	-2.748	-0.890
H11	-0.425	-1.725	-0.883
H12	-0.425	-1.725	0.883
H13	1.591	-0.233	-0.882
H14	1.591	-0.233	0.882
H15	-1.613	3.473	0.890
H16	-1.613	3.473	-0.890

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3613	2.5135	3.8133	1.5106	4.9639	1.1024	6.6219	1.1050	1.1050	2.1633	2.1633	2.7299	2.7299	6.9400	6.9400
C2	6.3613		4.1065	2.6614	4.9057	1.4425	7.0581	1.1046	6.7141	6.7141	4.8230	4.8230	4.6095	4.6095	1.1045	1.1045
C3	2.5135	4.1065		1.4452	1.5236	2.6640	3.4834	4.6242	2.7804	2.7804	2.1513	2.1513	1.1095	1.1095	4.6299	4.6299
C4	3.8133	2.6614	1.4452		2.4861	1.2189	4.6519	3.2374	4.1304	4.1304	2.7227	2.7227	2.0997	2.0997	3.2337	3.2337
C5	1.5106	4.9057	1.5236	2.4861		3.5493	2.1769	5.1163	2.1703	2.1703	1.1056	1.1056	2.1557	2.1557	5.5280	5.5280
C6	4.9639	1.4425	2.6640	1.2189	3.5493		5.7235	2.1142	5.3032	5.3032	3.5904	3.5904	3.2200	3.2200	2.1152	2.1152
H7	1.1024	7.0581	3.4834	4.6519	2.1769	5.7235		7.1734	1.7807	1.7807	2.5204	2.5204	3.7497	3.7497	7.6749	7.6749
H8	6.6219	1.1046	4.6242	3.2374	5.1163	2.1142	7.1734		7.0612	7.0612	4.8931	4.8931	5.2167	5.2167	1.7789	1.7789
H9	1.1050	6.7141	2.7804	4.1304	2.1703	5.3032	1.7807	7.0612		1.7793	3.0904	2.5315	3.0906	2.5325	7.1394	7.3579
H10	1.1050	6.7141	2.7804	4.1304	2.1703	5.3032	1.7807	7.0612	1.7793		2.5315	3.0904	2.5325	3.0906	7.3579	7.1394
H11	2.1633	4.8230	2.1513	2.7227	1.1056	3.5904	2.5204	4.8931	3.0904	2.5315		1.7660	2.5084	3.0671	5.6192	5.3323
H12	2.1633	4.8230	2.1513	2.7227	1.1056	3.5904	2.5204	4.8931	2.5315	3.0904	1.7660		3.0671	2.5084	5.3323	5.6192
H13	2.7299	4.6095	1.1095	2.0997	2.1557	3.2200	3.7497	5.2167	3.0906	2.5325	2.5084	3.0671		1.7639	5.2094	4.8989
H14	2.7299	4.6095	1.1095	2.0997	2.1557	3.2200	3.7497	5.2167	2.5325	3.0906	3.0671	2.5084	1.7639		4.8989	5.2094
H15	6.9400	1.1045	4.6299	3.2337	5.5280	2.1152	7.6749	1.7789	7.1394	7.3579	5.6192	5.3323	5.2094	4.8989		1.7797
H16	6.9400	1.1045	4.6299	3.2337	5.5280	2.1152	7.6749	1.7789	7.3579	7.1394	5.3323	5.6192	4.8989	5.2094	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.872	C1	C5	H11	110.608
C1	C5	H12	110.608	C2	C6	C4	179.511
C3	C4	C6	178.581	C3	C5	H11	108.776
C3	C5	H12	108.776	C4	C3	C5	113.707
C4	C3	H13	109.849	C4	C3	H14	109.849
C5	C1	H7	111.891	C5	C1	H9	111.198
C5	C1	H10	111.198	C5	C3	H13	108.898
C5	C3	H14	108.898	C6	C2	H8	111.514
C6	C2	H15	111.601	C6	C2	H16	111.601
H7	C1	H9	107.546	H7	C1	H10	107.546
H8	C2	H15	107.267	H8	C2	H16	107.267
H9	C1	H10	107.238	H11	C5	H12	106.004
H13	C3	H14	105.293	H15	C2	H16	107.338

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

using model chemistry: LSDA/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	-0.658
2	C	-1.110
3	C	-0.961
4	C	0.600
5	C	-0.232
6	C	0.383
7	H	0.188
8	H	0.211
9	H	0.184
10	H	0.184
11	H	0.194
12	H	0.194
13	H	0.202
14	H	0.202
15	H	0.211
16	H	0.211

	x	y	z
x	11.233	-3.529	0.000
y	-3.529	13.864	0.000
z	0.000	0.000	8.230

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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