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	-234.265578
Energy at 298.15K	-234.274484
HF Energy	-234.265578
Nuclear repulsion energy	205.899047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3028	0.00
2	A	3072	3022	10.08
3	A	2994	2945	30.48
4	A	2987	2938	0.00
5	A	2957	2908	30.10
6	A	2297	2259	0.03
7	A	1489	1464	1.25
8	A	1476	1452	0.00
9	A	1457	1433	3.32
10	A	1384	1361	2.76
11	A	1321	1300	0.01
12	A	1257	1236	0.00
13	A	1068	1051	0.68
14	A	1068	1050	0.00
15	A	980	964	0.05
16	A	767	755	0.00
17	A	689	677	0.05
18	A	416	410	5.53
19	A	364	358	0.00
20	A	223	219	0.00
21	A	87	86	1.35
22	A	11	11	0.00
23	B	3079	3028	50.26
24	B	3072	3021	53.61
25	B	2994	2944	32.13
26	B	2986	2937	26.01
27	B	2957	2908	38.63
28	B	1488	1464	2.51
29	B	1477	1452	12.59
30	B	1456	1432	2.17
31	B	1383	1360	0.02
32	B	1325	1303	49.42
33	B	1262	1241	0.43
34	B	1157	1138	1.28
35	B	1090	1072	0.45
36	B	1053	1036	6.75
37	B	915	900	1.29
38	B	772	759	5.97
39	B	525	517	1.03
40	B	286	282	3.67
41	B	202	198	0.18
42	B	154	152	3.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.611	-0.576
C2	-0.000	-0.611	-0.576
C3	0.000	2.075	-0.552
C4	-0.000	-2.075	-0.552
C5	-0.000	2.657	0.877
C6	0.000	-2.657	0.877
H7	0.883	2.456	-1.102
H8	-0.882	2.456	-1.103
H9	-0.883	-2.456	-1.102
H10	0.882	-2.456	-1.103
H11	-0.001	3.760	0.844
H12	-0.892	2.326	1.434
H13	0.890	2.326	1.435
H14	0.001	-3.760	0.844
H15	0.892	-2.326	1.434
H16	-0.890	-2.326	1.435

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2225	1.4641	2.6866	2.5094	3.5769	2.1115	2.1115	3.2347	3.2346	3.4545	2.7886	2.7886	4.5965	3.6691	3.6692
C2	1.2225		2.6866	1.4641	3.5769	2.5094	3.2347	3.2346	2.1115	2.1115	4.5965	3.6691	3.6692	3.4545	2.7886	2.7886
C3	1.4641	2.6866		4.1504	1.5425	4.9433	1.1077	1.1077	4.6490	4.6489	2.1882	2.1913	2.1913	6.0000	4.9098	4.9099
C4	2.6866	1.4641	4.1504		4.9433	1.5425	4.6490	4.6489	1.1077	1.1077	6.0000	4.9098	4.9099	2.1882	2.1913	2.1913
C5	2.5094	3.5769	1.5425	4.9433		5.3146	2.1763	2.1763	5.5533	5.5535	1.1033	1.1023	1.1023	6.4175	5.0928	5.0925
C6	3.5769	2.5094	4.9433	1.5425	5.3146		5.5533	5.5535	2.1763	2.1763	6.4175	5.0928	5.0925	1.1033	1.1023	1.1023
H7	2.1115	3.2347	1.1077	4.6490	2.1763	5.5533		1.7651	5.2194	4.9117	2.5041	3.0982	2.5403	6.5732	5.4126	5.6960
H8	2.1115	3.2346	1.1077	4.6489	2.1763	5.5535	1.7651		4.9117	5.2191	2.5041	2.5402	3.0982	6.5734	5.6962	5.4132
H9	3.2347	2.1115	4.6490	1.1077	5.5533	2.1763	5.2194	4.9117		1.7651	6.5732	5.4126	5.6960	2.5041	3.0982	2.5403
H10	3.2346	2.1115	4.6489	1.1077	5.5535	2.1763	4.9117	5.2191	1.7651		6.5734	5.6962	5.4132	2.5041	2.5402	3.0982
H11	3.4545	4.5965	2.1882	6.0000	1.1033	6.4175	2.5041	2.5041	6.5732	6.5734		1.7888	1.7888	7.5202	6.1791	6.1788
H12	2.7886	3.6691	2.1913	4.9098	1.1023	5.0928	3.0982	2.5402	5.4126	5.6962	1.7888		1.7822	6.1791	4.9816	4.6514
H13	2.7886	3.6692	2.1913	4.9099	1.1023	5.0925	2.5403	3.0982	5.6960	5.4132	1.7888	1.7822		6.1788	4.6514	4.9807
H14	4.5965	3.4545	6.0000	2.1882	6.4175	1.1033	6.5732	6.5734	2.5041	2.5041	7.5202	6.1791	6.1788		1.7888	1.7888
H15	3.6691	2.7886	4.9098	2.1913	5.0928	1.1023	5.4126	5.6962	3.0982	2.5402	6.1791	4.9816	4.6514	1.7888		1.7822
H16	3.6692	2.7886	4.9099	2.1913	5.0925	1.1023	5.6960	5.4132	2.5403	3.0982	6.1788	4.6514	4.9807	1.7888	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.040	C1	C3	C5	113.132
C1	C3	H7	109.591	C1	C3	H8	109.588
C2	C1	C3	179.040	C2	C4	C6	113.132
C2	C4	H9	109.591	C2	C4	H10	109.588
C3	C5	H11	110.497	C3	C5	H12	110.796
C3	C5	H13	110.797	C4	C6	H14	110.497
C4	C6	H15	110.796	C4	C6	H16	110.797
C5	C3	H7	109.312	C5	C3	H8	109.312
C6	C4	H9	109.312	C6	C4	H10	109.312
H7	C3	H8	105.632	H9	C4	H10	105.632
H11	C5	H12	108.388	H11	C5	H13	108.388
H12	C5	H13	107.879	H14	C6	H15	108.388
H14	C6	H16	108.388	H15	C6	H15	0.000

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.060
2	C	0.060
3	C	-0.441
4	C	-0.441
5	C	-0.476
6	C	-0.476
7	H	0.179
8	H	0.179
9	H	0.179
10	H	0.179
11	H	0.158
12	H	0.170
13	H	0.170
14	H	0.158
15	H	0.170
16	H	0.170

<r²>	275.195
(<r²>)^1/2	16.589

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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