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	-234.487398
Energy at 298.15K	-234.496129
Nuclear repulsion energy	204.190147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3023	3007	42.24
2	A	3002	2986	13.58
3	A	2964	2948	35.58
4	A	2954	2938	34.85
5	A	2948	2933	55.89
6	A	2927	2912	28.86
7	A	2267	2255	0.02
8	A	1474	1466	5.36
9	A	1460	1453	0.79
10	A	1448	1440	7.22
11	A	1442	1434	1.16
12	A	1383	1375	5.89
13	A	1380	1373	1.13
14	A	1338	1331	1.27
15	A	1270	1263	16.61
16	A	1132	1126	0.36
17	A	1072	1066	1.73
18	A	1026	1020	0.55
19	A	997	992	1.40
20	A	861	856	3.17
21	A	743	740	0.15
22	A	456	454	2.27
23	A	325	323	0.09
24	A	266	265	7.82
25	A	99	99	2.29
26	A	3019	3003	72.68
27	A	3002	2987	13.74
28	A	2994	2978	3.19
29	A	2951	2935	9.48
30	A	1468	1460	8.17
31	A	1447	1439	6.70
32	A	1286	1279	0.00
33	A	1223	1217	0.16
34	A	1092	1086	0.14
35	A	1025	1020	0.74
36	A	853	849	0.60
37	A	728	724	1.91
38	A	351	350	0.01
39	A	238	237	0.08
40	A	212	211	11.68
41	A	82	81	0.50
42	A	32	31	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.221	-2.869	0.000
C2	-1.723	2.905	0.000
C3	0.930	-0.306	0.000
C4	0.000	0.835	0.000
C5	0.221	-1.693	0.000
C6	-0.786	1.773	0.000
H7	0.695	-3.837	0.000
H8	-2.771	2.558	0.000
H9	1.873	-2.842	0.891
H10	1.873	-2.842	-0.891
H11	-0.437	-1.756	-0.884
H12	-0.437	-1.756	0.884
H13	1.594	-0.240	-0.883
H14	1.594	-0.240	0.883
H15	-1.584	3.542	0.890
H16	-1.584	3.542	-0.890

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4806	2.5794	3.9000	1.5435	5.0571	1.1024	6.7370	1.1039	1.1039	2.1837	2.1837	2.7977	2.7977	7.0539	7.0539
C2	6.4806		4.1645	2.6926	4.9916	1.4690	7.1619	1.1038	6.8371	6.8371	4.9148	4.9148	4.6552	4.6552	1.1037	1.1037
C3	2.5794	4.1645		1.4719	1.5577	2.6955	3.5392	4.6794	2.8488	2.8488	2.1798	2.1798	1.1069	1.1069	4.6815	4.6815
C4	3.9000	2.6926	1.4719		2.5378	1.2236	4.7236	3.2628	4.2218	4.2218	2.7723	2.7723	2.1160	2.1160	3.2600	3.2600
C5	1.5435	4.9916	1.5577	2.5378		3.6093	2.1958	5.1985	2.2003	2.2003	1.1038	1.1038	2.1850	2.1850	5.6085	5.6085
C6	5.0571	1.4690	2.6955	1.2236	3.6093		5.8021	2.1344	5.4002	5.4002	3.6546	3.6546	3.2400	3.2400	2.1351	2.1351
H7	1.1024	7.1619	3.5392	4.7236	2.1958	5.8021		7.2738	1.7808	1.7808	2.5284	2.5284	3.8113	3.8113	7.7739	7.7739
H8	6.7370	1.1038	4.6794	3.2628	5.1985	2.1344	7.2738		7.1777	7.1777	4.9840	4.9840	5.2595	5.2595	1.7803	1.7803
H9	1.1039	6.8371	2.8488	4.2218	2.2003	5.4002	1.7808	7.1777		1.7817	3.1086	2.5520	3.1615	2.6168	7.2598	7.4751
H10	1.1039	6.8371	2.8488	4.2218	2.2003	5.4002	1.7808	7.1777	1.7817		2.5520	3.1086	2.6168	3.1615	7.4751	7.2598
H11	2.1837	4.9148	2.1798	2.7723	1.1038	3.6546	2.5284	4.9840	3.1086	2.5520		1.7684	2.5337	3.0892	5.7036	5.4205
H12	2.1837	4.9148	2.1798	2.7723	1.1038	3.6546	2.5284	4.9840	2.5520	3.1086	1.7684		3.0892	2.5337	5.4205	5.7036
H13	2.7977	4.6552	1.1069	2.1160	2.1850	3.2400	3.8113	5.2595	3.1615	2.6168	2.5337	3.0892		1.7665	5.2487	4.9400
H14	2.7977	4.6552	1.1069	2.1160	2.1850	3.2400	3.8113	5.2595	2.6168	3.1615	3.0892	2.5337	1.7665		4.9400	5.2487
H15	7.0539	1.1037	4.6815	3.2600	5.6085	2.1351	7.7739	1.7803	7.2598	7.4751	5.7036	5.4205	5.2487	4.9400		1.7807
H16	7.0539	1.1037	4.6815	3.2600	5.6085	2.1351	7.7739	1.7803	7.4751	7.2598	5.4205	5.7036	4.9400	5.2487	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.558	C1	C5	H11	110.044
C1	C5	H12	110.044	C2	C6	C4	179.646
C3	C4	C6	179.214	C3	C5	H11	108.772
C3	C5	H12	108.772	C4	C3	C5	113.758
C4	C3	H13	109.460	C4	C3	H14	109.460
C5	C1	H7	111.076	C5	C1	H9	111.347
C5	C1	H10	111.347	C5	C3	H13	109.000
C5	C3	H14	109.000	C6	C2	H8	111.325
C6	C2	H15	111.384	C6	C2	H16	111.384
H7	C1	H9	107.637	H7	C1	H10	107.637
H8	C2	H15	107.501	H8	C2	H16	107.501
H9	C1	H10	107.611	H11	C5	H12	106.453
H13	C3	H14	105.862	H15	C2	H16	107.540

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

using model chemistry: BLYP/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	-0.577
2	C	-0.574
3	C	-0.582
4	C	0.322
5	C	-0.097
6	C	-0.040
7	H	0.145
8	H	0.169
9	H	0.144
10	H	0.144
11	H	0.147
12	H	0.147
13	H	0.158
14	H	0.158
15	H	0.169
16	H	0.169

	x	y	z	Total
	-0.144	-0.095	0.000	0.173
CHELPG
AIM
ESP

<r²>	301.051
(<r²>)^1/2	17.351

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

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

States and conformations

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