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	-232.994679
Energy at 298.15K
HF Energy	-232.994679
Nuclear repulsion energy	205.754718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3050	0.00
2	A	3067	3039	8.76
3	A	2998	2970	0.00
4	A	2991	2964	23.45
5	A	2965	2938	22.63
6	A	2305	2285	0.15
7	A	1523	1510	1.43
8	A	1513	1500	0.00
9	A	1488	1475	6.99
10	A	1406	1394	10.34
11	A	1327	1315	0.89
12	A	1292	1280	0.00
13	A	1097	1087	0.00
14	A	1081	1071	0.21
15	A	963	955	0.44
16	A	780	773	0.00
17	A	678	672	0.09
18	A	429	425	6.13
19	A	404	400	0.00
20	A	225	223	0.00
21	A	85	84	1.85
22	A	20i	20i	0.00
23	B	3078	3050	42.90
24	B	3066	3039	45.97
25	B	2997	2970	15.82
26	B	2991	2964	27.55
27	B	2966	2939	22.95
28	B	1522	1508	6.39
29	B	1514	1501	16.45
30	B	1487	1474	0.19
31	B	1406	1393	0.00
32	B	1319	1307	30.25
33	B	1296	1285	1.10
34	B	1149	1138	3.84
35	B	1112	1102	1.12
36	B	1053	1043	9.91
37	B	907	899	1.38
38	B	785	778	10.58
39	B	560	555	1.47
40	B	283	281	4.29
41	B	212	210	0.32
42	B	154	152	4.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.610	-0.591
C2	0.000	-0.610	-0.591
C3	0.000	2.079	-0.561
C4	-0.000	-2.079	-0.561
C5	-0.001	2.630	0.894
C6	0.001	-2.630	0.894
H7	0.891	2.462	-1.098
H8	-0.890	2.462	-1.099
H9	-0.891	-2.462	-1.098
H10	0.890	-2.462	-1.099
H11	-0.001	3.734	0.886
H12	-0.896	2.277	1.432
H13	0.894	2.277	1.433
H14	0.001	-3.734	0.886
H15	0.896	-2.277	1.432
H16	-0.894	-2.277	1.433

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2209	1.4692	2.6899	2.5068	3.5645	2.1161	2.1161	3.2386	3.2387	3.4554	2.7699	2.7699	4.5888	3.6377	3.6375
C2	1.2209		2.6899	1.4692	3.5645	2.5068	3.2386	3.2387	2.1161	2.1161	4.5888	3.6377	3.6375	3.4554	2.7699	2.7699
C3	1.4692	2.6899		4.1586	1.5557	4.9290	1.1081	1.1081	4.6586	4.6587	2.1984	2.1940	2.1940	5.9908	4.8736	4.8735
C4	2.6899	1.4692	4.1586		4.9290	1.5557	4.6586	4.6587	1.1081	1.1081	5.9908	4.8736	4.8735	2.1984	2.1940	2.1940
C5	2.5068	3.5645	1.5557	4.9290		5.2601	2.1884	2.1884	5.5393	5.5399	1.1041	1.1026	1.1026	6.3641	5.0173	5.0165
C6	3.5645	2.5068	4.9290	1.5557	5.2601		5.5393	5.5399	2.1884	2.1884	6.3641	5.0173	5.0165	1.1041	1.1026	1.1026
H7	2.1161	3.2386	1.1081	4.6586	2.1884	5.5393		1.7814	5.2360	4.9235	2.5198	3.1025	2.5371	6.5663	5.3715	5.6606
H8	2.1161	3.2387	1.1081	4.6587	2.1884	5.5399	1.7814		4.9235	5.2358	2.5198	2.5370	3.1026	6.5668	5.6613	5.3724
H9	3.2386	2.1161	4.6586	1.1081	5.5393	2.1884	5.2360	4.9235		1.7814	6.5663	5.3715	5.6606	2.5198	3.1025	2.5371
H10	3.2387	2.1161	4.6587	1.1081	5.5399	2.1884	4.9235	5.2358	1.7814		6.5668	5.6613	5.3724	2.5198	2.5370	3.1026
H11	3.4554	4.5888	2.1984	5.9908	1.1041	6.3641	2.5198	2.5198	6.5663	6.5668		1.7952	1.7952	7.4682	6.1021	6.1015
H12	2.7699	3.6377	2.1940	4.8736	1.1026	5.0173	3.1025	2.5370	5.3715	5.6613	1.7952		1.7902	6.1021	4.8941	4.5538
H13	2.7699	3.6375	2.1940	4.8735	1.1026	5.0165	2.5371	3.1026	5.6606	5.3724	1.7952	1.7902		6.1015	4.5538	4.8921
H14	4.5888	3.4554	5.9908	2.1984	6.3641	1.1041	6.5663	6.5668	2.5198	2.5198	7.4682	6.1021	6.1015		1.7952	1.7952
H15	3.6377	2.7699	4.8736	2.1940	5.0173	1.1026	5.3715	5.6613	3.1025	2.5370	6.1021	4.8941	4.5538	1.7952		1.7902
H16	3.6375	2.7699	4.8735	2.1940	5.0165	1.1026	5.6606	5.3724	2.5371	3.1026	6.1015	4.5538	4.8921	1.7952	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.829	C1	C3	C5	111.904
C1	C3	H7	109.583	C1	C3	H8	109.583
C2	C1	C3	178.829	C2	C4	C6	111.904
C2	C4	H9	109.583	C2	C4	H10	109.583
C3	C5	H11	110.334	C3	C5	H12	110.078
C3	C5	H13	110.079	C4	C6	H14	110.334
C4	C6	H15	110.078	C4	C6	H16	110.079
C5	C3	H7	109.329	C5	C3	H8	109.329
C6	C4	H9	109.329	C6	C4	H10	109.329
H7	C3	H8	106.987	H9	C4	H10	106.987
H11	C5	H12	108.883	H11	C5	H13	108.883
H12	C5	H13	108.542	H14	C6	H15	108.883
H14	C6	H16	108.883	H15	C6	H15	0.000

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

using model chemistry: PBEPBE/3-21G

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	0.033
2	C	0.033
3	C	-0.564
4	C	-0.564
5	C	-0.578
6	C	-0.578
7	H	0.238
8	H	0.238
9	H	0.238
10	H	0.238
11	H	0.201
12	H	0.215
13	H	0.215
14	H	0.201
15	H	0.215
16	H	0.215

<r²>	273.464
(<r²>)^1/2	16.537

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

using model chemistry: PBEPBE/3-21G

States and conformations

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