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	-234.337006
Energy at 298.15K
HF Energy	-234.337006
Nuclear repulsion energy	206.918039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3036	0.00
2	A	3152	3032	7.19
3	A	3082	2965	0.00
4	A	3062	2945	26.57
5	A	3044	2928	29.77
6	A	2382	2291	0.01
7	A	1477	1421	1.49
8	A	1463	1407	0.00
9	A	1448	1392	4.42
10	A	1389	1336	2.48
11	A	1337	1286	0.07
12	A	1273	1224	0.00
13	A	1091	1049	1.39
14	A	1082	1040	0.00
15	A	1014	976	0.01
16	A	781	751	0.00
17	A	707	680	0.02
18	A	426	410	6.23
19	A	390	375	0.00
20	A	231	222	0.00
21	A	89	85	1.61
22	A	10i	10i	0.00
23	B	3156	3036	41.70
24	B	3151	3031	47.75
25	B	3082	2964	17.52
26	B	3061	2945	32.15
27	B	3044	2928	29.13
28	B	1477	1421	2.30
29	B	1463	1408	13.65
30	B	1446	1391	1.45
31	B	1388	1335	0.99
32	B	1353	1302	38.46
33	B	1276	1227	0.12
34	B	1178	1133	3.63
35	B	1099	1057	1.15
36	B	1082	1041	4.32
37	B	943	908	1.39
38	B	783	753	5.23
39	B	554	533	0.85
40	B	291	280	3.95
41	B	213	205	0.18
42	B	157	151	4.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.607	-0.566
C2	-0.000	-0.607	-0.566
C3	0.000	2.067	-0.547
C4	-0.000	-2.067	-0.547
C5	-0.000	2.649	0.866
C6	0.000	-2.649	0.866
H7	0.881	2.435	-1.102
H8	-0.880	2.435	-1.102
H9	-0.881	-2.435	-1.102
H10	0.880	-2.435	-1.102
H11	-0.000	3.749	0.832
H12	-0.889	2.322	1.426
H13	0.888	2.322	1.426
H14	0.000	-3.749	0.832
H15	0.889	-2.322	1.426
H16	-0.888	-2.322	1.426

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2144	1.4599	2.6743	2.4946	3.5578	2.0983	2.0983	3.2119	3.2119	3.4392	2.7744	2.7745	4.5754	3.6518	3.6519
C2	1.2144		2.6743	1.4599	3.5578	2.4946	3.2119	3.2119	2.0983	2.0983	4.5754	3.6518	3.6519	3.4392	2.7744	2.7745
C3	1.4599	2.6743		4.1340	1.5289	4.9238	1.1038	1.1038	4.6206	4.6206	2.1754	2.1790	2.1790	5.9777	4.8931	4.8932
C4	2.6743	1.4599	4.1340		4.9238	1.5289	4.6206	4.6206	1.1038	1.1038	5.9777	4.8931	4.8932	2.1754	2.1790	2.1790
C5	2.4946	3.5578	1.5289	4.9238		5.2989	2.1670	2.1670	5.5226	5.5229	1.1005	1.1002	1.1002	6.3990	5.0809	5.0806
C6	3.5578	2.4946	4.9238	1.5289	5.2989		5.5226	5.5229	2.1670	2.1670	6.3990	5.0809	5.0806	1.1005	1.1002	1.1002
H7	2.0983	3.2119	1.1038	4.6206	2.1670	5.5226		1.7610	5.1784	4.8697	2.4987	3.0876	2.5305	6.5390	5.3862	5.6695
H8	2.0983	3.2119	1.1038	4.6206	2.1670	5.5229	1.7610		4.8697	5.1782	2.4987	2.5306	3.0876	6.5393	5.6697	5.3868
H9	3.2119	2.0983	4.6206	1.1038	5.5226	2.1670	5.1784	4.8697		1.7610	6.5390	5.3862	5.6695	2.4987	3.0876	2.5305
H10	3.2119	2.0983	4.6206	1.1038	5.5229	2.1670	4.8697	5.1782	1.7610		6.5393	5.6697	5.3868	2.4987	2.5306	3.0876
H11	3.4392	4.5754	2.1754	5.9777	1.1005	6.3990	2.4987	2.4987	6.5390	6.5393		1.7836	1.7836	7.4988	6.1645	6.1643
H12	2.7744	3.6518	2.1790	4.8931	1.1002	5.0809	3.0876	2.5306	5.3862	5.6697	1.7836		1.7773	6.1645	4.9721	4.6432
H13	2.7745	3.6519	2.1790	4.8932	1.1002	5.0806	2.5305	3.0876	5.6695	5.3868	1.7836	1.7773		6.1643	4.6432	4.9713
H14	4.5754	3.4392	5.9777	2.1754	6.3990	1.1005	6.5390	6.5393	2.4987	2.4987	7.4988	6.1645	6.1643		1.7836	1.7836
H15	3.6518	2.7744	4.8931	2.1790	5.0809	1.1002	5.3862	5.6697	3.0876	2.5306	6.1645	4.9721	4.6432	1.7836		1.7773
H16	3.6519	2.7745	4.8932	2.1790	5.0806	1.1002	5.6695	5.3868	2.5305	3.0876	6.1643	4.6432	4.9713	1.7836	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.255	C1	C3	C5	113.140
C1	C3	H7	109.068	C1	C3	H8	109.067
C2	C1	C3	179.255	C2	C4	C6	113.140
C2	C4	H9	109.068	C2	C4	H10	109.067
C3	C5	H11	110.600	C3	C5	H12	110.900
C3	C5	H13	110.899	C4	C6	H14	110.600
C4	C6	H15	110.900	C4	C6	H16	110.899
C5	C3	H7	109.741	C5	C3	H8	109.741
C6	C4	H9	109.741	C6	C4	H10	109.741
H7	C3	H8	105.820	H9	C4	H10	105.820
H11	C5	H12	108.290	H11	C5	H13	108.289
H12	C5	H13	107.754	H14	C6	H15	108.290
H14	C6	H16	108.289	H15	C6	H15	0.000

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.092
2	C	-0.092
3	C	-0.100
4	C	-0.100
5	C	-0.080
6	C	-0.080
7	H	0.064
8	H	0.064
9	H	0.064
10	H	0.064
11	H	0.037
12	H	0.053
13	H	0.053
14	H	0.037
15	H	0.053
16	H	0.053

<r²>	273.147
(<r²>)^1/2	16.527

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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