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	-234.607175
Energy at 298.15K	-234.616447
HF Energy	-234.607175
Nuclear repulsion energy	207.075433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3006	46.12
2	A	3137	2999	0.44
3	A	3089	2953	9.76
4	A	3061	2927	4.49
5	A	3058	2923	7.68
6	A	2390	2285	0.00
7	A	1518	1452	0.51
8	A	1498	1432	3.25
9	A	1497	1431	8.90
10	A	1421	1358	1.24
11	A	1359	1299	0.01
12	A	1296	1239	0.00
13	A	1119	1070	1.05
14	A	1092	1044	0.33
15	A	1004	960	0.01
16	A	807	772	2.84
17	A	702	671	0.03
18	A	528	505	0.37
19	A	302	289	5.17
20	A	212	203	0.54
21	A	143	137	3.01
22	A	42	41	0.39
23	B	3144	3006	9.46
24	B	3137	2999	62.87
25	B	3089	2953	2.89
26	B	3061	2926	58.01
27	B	3058	2923	41.08
28	B	1519	1452	6.82
29	B	1498	1432	0.44
30	B	1497	1431	8.46
31	B	1421	1358	3.77
32	B	1369	1309	29.09
33	B	1295	1238	0.91
34	B	1171	1120	0.04
35	B	1114	1065	1.27
36	B	1088	1040	5.08
37	B	936	895	1.04
38	B	808	772	0.66
39	B	516	493	3.59
40	B	379	362	3.17
41	B	225	215	0.03
42	B	105	101	2.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.178	0.573	-0.307
C2	0.178	-0.573	-0.307
C3	-0.521	1.988	-0.269
C4	0.521	-1.988	-0.269
C5	0.521	2.851	0.443
C6	-0.521	-2.851	0.443
H7	-0.655	2.349	-1.294
H8	-1.494	2.108	0.219
H9	0.655	-2.349	-1.294
H10	1.494	-2.108	0.219
H11	0.224	3.900	0.443
H12	0.648	2.535	1.479
H13	1.491	2.773	-0.048
H14	-0.224	-3.900	0.443
H15	-0.648	-2.535	1.479
H16	-1.491	-2.773	-0.048

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.1995	1.4566	2.6545	2.4982	3.5213	2.0872	2.0896	3.1944	3.2032	3.4347	2.7791	2.7741	4.5357	3.6151	3.6036
C2	1.1995		2.6545	1.4566	3.5213	2.4982	3.1944	3.2032	2.0872	2.0896	4.5357	3.6151	3.6036	3.4347	2.7791	2.7741
C3	1.4566	2.6545		4.1099	1.5293	4.8905	1.0947	1.0947	4.6090	4.5910	2.1723	2.1730	2.1715	5.9384	4.8504	4.8637
C4	2.6545	1.4566	4.1099		4.8905	1.5293	4.6090	4.5910	1.0947	1.0947	5.9384	4.8504	4.8637	2.1723	2.1730	2.1715
C5	2.4982	3.5213	1.5293	4.8905		5.7957	2.1568	2.1591	5.4838	5.0585	1.0912	1.0902	1.0901	6.7919	5.6076	5.9932
C6	3.5213	2.4982	4.8905	1.5293	5.7957		5.4838	5.0585	2.1568	2.1591	6.7919	5.6076	5.9932	1.0912	1.0902	1.0901
H7	2.0872	3.1944	1.0947	4.6090	2.1568	5.4838		1.7462	4.8776	5.1745	2.4884	3.0691	2.5172	6.5005	5.6163	5.3374
H8	2.0896	3.2032	1.0947	4.5910	2.1591	5.0585	1.7462		5.1745	5.1680	2.4920	2.5213	3.0698	6.1457	4.8852	4.8889
H9	3.1944	2.0872	4.6090	1.0947	5.4838	2.1568	4.8776	5.1745		1.7462	6.5005	5.6163	5.3374	2.4884	3.0691	2.5172
H10	3.2032	2.0896	4.5910	1.0947	5.0585	2.1591	5.1745	5.1680	1.7462		6.1457	4.8852	4.8889	2.4920	2.5213	3.0698
H11	3.4347	4.5357	2.1723	5.9384	1.0912	6.7919	2.4884	2.4920	6.5005	6.1457		1.7659	1.7660	7.8135	6.5763	6.9077
H12	2.7791	3.6151	2.1730	4.8504	1.0902	5.6076	3.0691	2.5213	5.6163	4.8852	1.7659		1.7609	6.5763	5.2330	5.9233
H13	2.7741	3.6036	2.1715	4.8637	1.0901	5.9932	2.5172	3.0698	5.3374	4.8889	1.7660	1.7609		6.9077	5.9233	6.2972
H14	4.5357	3.4347	5.9384	2.1723	6.7919	1.0912	6.5005	6.1457	2.4884	2.4920	7.8135	6.5763	6.9077		1.7659	1.7660
H15	3.6151	2.7791	4.8504	2.1730	5.6076	1.0902	5.6163	4.8852	3.0691	2.5213	6.5763	5.2330	5.9233	1.7659		1.7609
H16	3.6036	2.7741	4.8637	2.1715	5.9932	1.0901	5.3374	4.8889	2.5172	3.0698	6.9077	5.9233	6.2972	1.7660	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	176.058	C1	C3	C5	113.563
C1	C3	H7	108.960	C1	C3	H8	109.158
C2	C1	C3	176.058	C2	C4	C6	113.563
C2	C4	H9	108.960	C2	C4	H10	109.158
C3	C5	H11	110.886	C3	C5	H12	110.996
C3	C5	H13	110.881	C4	C6	H14	110.886
C4	C6	H15	110.996	C4	C6	H16	110.881
C5	C3	H7	109.443	C5	C3	H8	109.631
C6	C4	H9	109.443	C6	C4	H10	109.631
H7	C3	H8	105.792	H9	C4	H10	105.792
H11	C5	H12	108.104	H11	C5	H13	108.112
H12	C5	H13	107.734	H14	C6	H15	108.104
H14	C6	H16	108.112	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-Hexyne)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.052
2	C	-0.052
3	C	-0.160
4	C	-0.160
5	C	-0.253
6	C	-0.253
7	H	0.098
8	H	0.098
9	H	0.098
10	H	0.098
11	H	0.087
12	H	0.091
13	H	0.091
14	H	0.087
15	H	0.091
16	H	0.091

	x	y	z
x	7.976	-0.000	0.000
y	-0.000	14.465	0.000
z	0.000	0.000	8.960

<r²>	282.703
(<r²>)^1/2	16.814

All results from a given calculation for C6H10 (3-Hexyne)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (3-Hexyne)