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	-233.192004
Energy at 298.15K	-233.201441
Nuclear repulsion energy	210.793983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3437	3368	73.17
2	A'	3080	3017	26.54
3	A'	2980	2919	38.54
4	A'	2977	2917	28.06
5	A'	2954	2894	9.71
6	A'	2947	2887	18.18
7	A'	2207	2163	7.11
8	A'	1493	1462	15.45
9	A'	1479	1448	3.40
10	A'	1470	1440	0.52
11	A'	1455	1426	2.32
12	A'	1400	1371	11.63
13	A'	1360	1332	0.76
14	A'	1332	1305	4.12
15	A'	1259	1233	1.81
16	A'	1131	1108	7.82
17	A'	1104	1081	1.87
18	A'	1066	1044	1.82
19	A'	974	954	0.05
20	A'	918	899	6.25
21	A'	636	623	61.41
22	A'	523	512	8.63
23	A'	390	382	0.03
24	A'	275	270	0.90
25	A'	119	117	0.06
26	A"	3066	3004	39.16
27	A"	3033	2971	32.31
28	A"	2994	2933	1.68
29	A"	2982	2922	7.50
30	A"	1481	1451	13.76
31	A"	1293	1266	0.22
32	A"	1283	1257	1.31
33	A"	1222	1197	0.73
34	A"	1119	1096	0.07
35	A"	931	912	1.97
36	A"	795	779	0.41
37	A"	744	729	8.11
38	A"	620	608	65.82
39	A"	367	360	5.79
40	A"	255	249	0.08
41	A"	117	115	0.01
42	A"	94	92	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.295	2.586	0.000
H2	2.295	3.051	0.000
H3	0.752	2.954	0.891
H4	0.752	2.954	-0.891
C5	1.371	1.072	0.000
H6	1.940	0.720	0.886
H7	1.940	0.720	-0.886
C8	0.000	0.424	0.000
H9	-0.576	0.759	0.886
H10	-0.576	0.759	-0.886
C11	0.083	-1.103	0.000
H12	0.674	-1.427	0.883
H13	0.674	-1.427	-0.883
C14	-2.308	-2.279	0.000
H15	-3.276	-2.742	0.000
C16	-1.208	-1.753	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.1036	1.1058	1.1058	1.5159	2.1642	2.1642	2.5205	2.7609	2.7609	3.8826	4.1552	4.1552	6.0534	7.0206	5.0095
H2	1.1036		1.7846	1.7846	2.1845	2.5191	2.5191	3.4892	3.7795	3.7795	4.7064	4.8436	4.8436	7.0427	8.0383	5.9465
H3	1.1058	1.7846		1.7815	2.1718	2.5300	3.0913	2.7857	2.5652	3.1203	4.2064	4.3808	4.7263	6.1264	7.0333	5.1760
H4	1.1058	1.7846	1.7815		2.1718	3.0913	2.5300	2.7857	3.1203	2.5652	4.2064	4.7263	4.3808	6.1264	7.0333	5.1760
C5	1.5159	2.1845	2.1718	2.1718		1.1101	1.1101	1.5168	2.1619	2.1619	2.5275	2.7402	2.7402	4.9761	6.0126	3.8257
H6	2.1642	2.5191	2.5300	3.0913	1.1101		1.7713	2.1534	2.5166	3.0776	2.7487	2.4922	3.0560	5.2747	6.3236	4.1006
H7	2.1642	2.5191	3.0913	2.5300	1.1101	1.7713		2.1534	3.0776	2.5166	2.7487	3.0560	2.4922	5.2747	6.3236	4.1006
C8	2.5205	3.4892	2.7857	2.7857	1.5168	2.1534	2.1534		1.1085	1.1085	1.5285	2.1580	2.1580	3.5535	4.5562	2.4897
H9	2.7609	3.7795	2.5652	3.1203	2.1619	2.5166	3.0776	1.1085		1.7716	2.1644	2.5177	3.0770	3.6071	4.5097	2.7379
H10	2.7609	3.7795	3.1203	2.5652	2.1619	3.0776	2.5166	1.1085	1.7716		2.1644	3.0770	2.5177	3.6071	4.5097	2.7379
C11	3.8826	4.7064	4.2064	4.2064	2.5275	2.7487	2.7487	1.5285	2.1644	2.1644		1.1108	1.1108	2.6644	3.7385	1.4460
H12	4.1552	4.8436	4.3808	4.7263	2.7402	2.4922	3.0560	2.1580	2.5177	3.0770	1.1108		1.7661	3.2244	4.2565	2.1046
H13	4.1552	4.8436	4.7263	4.3808	2.7402	3.0560	2.4922	2.1580	3.0770	2.5177	1.1108	1.7661		3.2244	4.2565	2.1046
C14	6.0534	7.0427	6.1264	6.1264	4.9761	5.2747	5.2747	3.5535	3.6071	3.6071	2.6644	3.2244	3.2244		1.0741	1.2186
H15	7.0206	8.0383	7.0333	7.0333	6.0126	6.3236	6.3236	4.5562	4.5097	4.5097	3.7385	4.2565	4.2565	1.0741		2.2926
C16	5.0095	5.9465	5.1760	5.1760	3.8257	4.1006	4.1006	2.4897	2.7379	2.7379	1.4460	2.1046	2.1046	1.2186	2.2926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.037	C1	C5	H7	110.037
C1	C5	C8	112.423	H2	C1	H3	107.745
H2	C1	H4	107.745	H2	C1	C5	112.050
H3	C1	H4	107.316	H3	C1	C5	110.893
H4	C1	C5	110.893	C5	C8	H9	109.894
C5	C8	H10	109.894	C5	C8	C11	112.192
H6	C5	H7	105.837	H6	C5	C8	109.144
H7	C5	C8	109.144	C8	C11	H12	108.668
C8	C11	H13	108.668	C8	C11	C16	113.623
H9	C8	H10	106.085	H9	C8	C11	109.293
H10	C8	C11	109.293	C11	C16	C14	178.797
H12	C11	H13	105.311	H12	C11	C16	110.111
H13	C11	C16	110.111	H15	C14	C16	179.963

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

using model chemistry: LSDA/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	-0.502
2	H	0.165
3	H	0.166
4	H	0.166
5	C	-0.292
6	H	0.156
7	H	0.156
8	C	-0.295
9	H	0.169
10	H	0.169
11	C	-0.422
12	H	0.193
13	H	0.193
14	C	-0.500
15	H	0.248
16	C	0.231

	x	y	z	Total
	0.691	0.548	0.000	0.882
CHELPG
AIM
ESP

	x	y	z
x	10.830	2.645	0.000
y	2.645	9.354	0.000
z	0.000	0.000	6.808

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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