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	-234.526853
Energy at 298.15K	-234.536257
Nuclear repulsion energy	210.646988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3511	3376	67.89
2	A'	3122	3002	31.91
3	A'	3047	2929	48.36
4	A'	3039	2922	20.28
5	A'	3026	2909	16.99
6	A'	3024	2907	10.43
7	A'	2241	2154	6.18
8	A'	1505	1446	4.82
9	A'	1491	1434	0.85
10	A'	1481	1423	0.56
11	A'	1464	1408	1.28
12	A'	1407	1353	2.03
13	A'	1390	1337	1.02
14	A'	1350	1298	2.38
15	A'	1265	1216	6.32
16	A'	1124	1081	2.57
17	A'	1075	1034	0.25
18	A'	1037	997	0.99
19	A'	957	920	0.13
20	A'	908	873	2.55
21	A'	644	619	44.50
22	A'	516	496	4.94
23	A'	382	367	0.01
24	A'	272	261	0.65
25	A'	119	114	0.04
26	A"	3117	2996	51.40
27	A"	3096	2976	27.00
28	A"	3062	2944	0.01
29	A"	3055	2937	8.20
30	A"	1495	1437	6.41
31	A"	1323	1272	0.07
32	A"	1308	1257	0.52
33	A"	1235	1188	0.08
34	A"	1125	1082	0.11
35	A"	929	893	0.28
36	A"	787	757	0.68
37	A"	731	703	3.36
38	A"	628	604	45.44
39	A"	353	340	3.97
40	A"	250	240	0.03
41	A"	117	112	0.00
42	A"	91	87	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.300	2.604	0.000
H2	2.298	3.054	0.000
H3	0.768	2.974	0.883
H4	0.768	2.974	-0.883
C5	1.375	1.080	0.000
H6	1.943	0.739	0.877
H7	1.943	0.739	-0.877
C8	0.000	0.418	0.000
H9	-0.572	0.744	0.877
H10	-0.572	0.744	-0.877
C11	0.083	-1.116	0.000
H12	0.654	-1.452	0.877
H13	0.654	-1.452	-0.877
C14	-2.308	-2.278	0.000
H15	-3.266	-2.738	0.000
C16	-1.221	-1.762	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0944	1.0956	1.0956	1.5260	2.1585	2.1585	2.5437	2.7816	2.7816	3.9146	4.2003	4.2003	6.0708	7.0282	5.0419
H2	1.0944		1.7683	1.7683	2.1788	2.5005	2.5005	3.4971	3.7875	3.7875	4.7220	4.8764	4.8764	7.0459	8.0319	5.9647
H3	1.0956	1.7683		1.7668	2.1765	2.5247	3.0777	2.8117	2.6024	3.1419	4.2408	4.4282	4.7652	6.1506	7.0493	5.2126
H4	1.0956	1.7683	1.7668		2.1765	3.0777	2.5247	2.8117	3.1419	2.6024	4.2408	4.7652	4.4282	6.1506	7.0493	5.2126
C5	1.5260	2.1788	2.1765	2.1765		1.0984	1.0984	1.5266	2.1625	2.1625	2.5484	2.7754	2.7754	4.9844	6.0105	3.8495
H6	2.1585	2.5005	2.5247	3.0777	1.0984		1.7537	2.1554	2.5150	3.0662	2.7694	2.5426	3.0886	5.2859	6.3242	4.1272
H7	2.1585	2.5005	3.0777	2.5247	1.0984	1.7537		2.1554	3.0662	2.5150	2.7694	3.0886	2.5426	5.2859	6.3242	4.1272
C8	2.5437	3.4971	2.8117	2.8117	1.5266	2.1554	2.1554		1.0968	1.0968	1.5366	2.1666	2.1666	3.5489	4.5421	2.4986
H9	2.7816	3.7875	2.6024	3.1419	2.1625	2.5150	3.0662	1.0968		1.7541	2.1587	2.5153	3.0663	3.5934	4.4890	2.7330
H10	2.7816	3.7875	3.1419	2.6024	2.1625	3.0662	2.5150	1.0968	1.7541		2.1587	3.0663	2.5153	3.5934	4.4890	2.7330
C11	3.9146	4.7220	4.2408	4.2408	2.5484	2.7694	2.7694	1.5366	2.1587	2.1587		1.0985	1.0985	2.6585	3.7217	1.4553
H12	4.2003	4.8764	4.4282	4.7652	2.7754	2.5426	3.0886	2.1666	2.5153	3.0663	1.0985		1.7531	3.1972	4.2178	2.0925
H13	4.2003	4.8764	4.7652	4.4282	2.7754	3.0886	2.5426	2.1666	3.0663	2.5153	1.0985	1.7531		3.1972	4.2178	2.0925
C14	6.0708	7.0459	6.1506	6.1506	4.9844	5.2859	5.2859	3.5489	3.5934	3.5934	2.6585	3.1972	3.1972		1.0632	1.2034
H15	7.0282	8.0319	7.0493	7.0493	6.0105	6.3242	6.3242	4.5421	4.4890	4.4890	3.7217	4.2178	4.2178	1.0632		2.2665
C16	5.0419	5.9647	5.2126	5.2126	3.8495	4.1272	4.1272	2.4986	2.7330	2.7330	1.4553	2.0925	2.0925	1.2034	2.2665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.587	C1	C5	H7	109.587
C1	C5	C8	112.881	H2	C1	H3	107.688
H2	C1	H4	107.688	H2	C1	C5	111.441
H3	C1	H4	107.470	H3	C1	C5	111.182
H4	C1	C5	111.182	C5	C8	H9	109.959
C5	C8	H10	109.959	C5	C8	C11	112.594
H6	C5	H7	105.930	H6	C5	C8	109.309
H7	C5	C8	109.309	C8	C11	H12	109.486
C8	C11	H13	109.486	C8	C11	C16	113.228
H9	C8	H10	106.185	H9	C8	C11	108.966
H10	C8	C11	108.966	C11	C16	C14	179.042
H12	C11	H13	105.881	H12	C11	C16	109.248
H13	C11	C16	109.248	H15	C14	C16	179.730

All results from a given calculation for C₆H₁₀ (1-Hexyne)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.449
2	H	0.139
3	H	0.140
4	H	0.140
5	C	-0.225
6	H	0.123
7	H	0.123
8	C	-0.214
9	H	0.136
10	H	0.136
11	C	-0.398
12	H	0.155
13	H	0.155
14	C	-0.461
15	H	0.215
16	C	0.285

	x	y	z	Total
	0.682	0.538	0.000	0.868
CHELPG
AIM
ESP

	x	y	z
x	10.904	2.555	0.000
y	2.555	9.938	0.000
z	0.000	0.000	7.149

<r²>	265.137
(<r²>)^1/2	16.283

All results from a given calculation for C6H10 (1-Hexyne)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₀ (1-Hexyne)