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	-194.370353
Energy at 298.15K	-194.380417
Nuclear repulsion energy	176.408567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3109	10.90
2	A	3078	3022	1.73
3	A	3075	3019	19.54
4	A	3073	3018	4.52
5	A	3068	3013	25.69
6	A	3027	2972	11.83
7	A	3022	2967	6.93
8	A	2987	2934	16.29
9	A	2968	2914	13.01
10	A	2963	2910	15.37
11	A	1713	1682	13.61
12	A	1505	1478	7.76
13	A	1500	1473	11.99
14	A	1488	1462	16.56
15	A	1479	1453	27.93
16	A	1465	1438	2.66
17	A	1433	1407	1.07
18	A	1395	1370	17.16
19	A	1386	1361	21.91
20	A	1318	1295	0.57
21	A	1308	1285	0.86
22	A	1264	1241	0.95
23	A	1110	1090	0.29
24	A	1088	1069	15.06
25	A	1048	1029	4.96
26	A	1026	1007	2.97
27	A	998	980	2.58
28	A	943	926	1.56
29	A	896	880	56.94
30	A	801	787	3.70
31	A	783	769	2.94
32	A	715	702	0.44
33	A	530	520	10.48
34	A	427	419	1.04
35	A	390	383	1.19
36	A	274	269	0.25
37	A	211	207	1.11
38	A	190	186	0.62
39	A	60	59	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.909	1.346	0.034
H2	0.230	1.867	-0.668
H3	1.947	1.510	-0.300
H4	0.777	1.821	1.026
C5	-1.866	0.055	-0.407
H6	-1.820	1.154	-0.513
H7	-2.881	-0.212	-0.066
H8	-1.699	-0.394	-1.402
C9	-0.805	-0.444	0.575
H10	-0.897	-1.540	0.701
H11	-0.977	0.022	1.567
C12	0.583	-0.113	0.107
C13	1.457	-1.060	-0.238
H14	1.198	-2.123	-0.176
H15	2.463	-0.809	-0.592

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.1074	1.1031	1.1078	3.0918	2.7897	4.0990	3.4480	2.5364	3.4684	2.7669	1.4958	2.4818	3.4865	2.7299
H2	1.1074		1.7921	1.7811	2.7828	2.1762	3.7901	3.0609	2.8210	3.8404	3.1395	2.1549	3.2024	4.1347	3.4866
H3	1.1031	1.7921		1.7957	4.0824	3.7899	5.1316	4.2580	3.4869	4.2883	3.7746	2.1583	2.6163	3.7108	2.3937
H4	1.1078	1.7811	1.7957		3.4872	3.0918	4.3260	4.1152	2.8001	3.7691	2.5702	2.1501	3.2186	4.1445	3.5188
C5	3.0918	2.7828	4.0824	3.4872		1.1047	1.1039	1.1042	1.5292	2.1698	2.1658	2.5076	3.5088	3.7658	4.4184
H6	2.7897	2.1762	3.7899	3.0918	1.1047		1.7862	1.7888	2.1830	3.0947	2.5134	2.7858	3.9640	4.4672	4.7125
H7	4.0990	3.7901	5.1316	4.3260	1.1039	1.7862		1.7931	2.1853	2.5075	2.5204	3.4699	4.4236	4.5058	5.4035
H8	3.4480	3.0609	4.2580	4.1152	1.1042	1.7888	1.7931		2.1705	2.5257	3.0844	2.7502	3.4294	3.5898	4.2609
C9	2.5364	2.8210	3.4869	2.8001	1.5292	2.1830	2.1853	2.1705		1.1064	1.1099	1.5018	2.4812	2.7190	3.4896
H10	3.4684	3.8404	4.2883	3.7691	2.1698	3.0947	2.5075	2.5257	1.1064		1.7881	2.1399	2.5793	2.3446	3.6737
H11	2.7669	3.1395	3.7746	2.5702	2.1658	2.5134	2.5204	3.0844	1.1099	1.7881		2.1407	3.2173	3.5168	4.1457
C12	1.4958	2.1549	2.1583	2.1501	2.5076	2.7858	3.4699	2.7502	1.5018	2.1399	2.1407		1.3341	2.1210	2.1237
C13	2.4818	3.2024	2.6163	3.2186	3.5088	3.9640	4.4236	3.4294	2.4812	2.5793	3.2173	1.3341		1.0958	1.0957
H14	3.4865	4.1347	3.7108	4.1445	3.7658	4.4672	4.5058	3.5898	2.7190	2.3446	3.5168	2.1210	1.0958		1.8704
H15	2.7299	3.4866	2.3937	3.5188	4.4184	4.7125	5.4035	4.2609	3.4896	3.6737	4.1457	2.1237	1.0957	1.8704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	115.582	C1	C12	C13	122.455
H2	C1	H3	108.331	H2	C1	H4	107.037
H2	C1	C12	110.862	H3	C1	H4	108.623
H3	C1	C12	111.397	H4	C1	C12	110.451
C5	C9	H10	109.779	C5	C9	H11	109.267
C5	C9	C12	111.641	H6	C5	H7	107.945
H6	C5	H8	108.160	H6	C5	C9	110.924
H7	C5	H8	108.596	H7	C5	C9	111.152
H8	C5	C9	109.971	C9	C12	C13	121.957
H10	C9	H11	107.560	H10	C9	C12	109.321
H11	C9	C12	109.180	C12	C13	H14	121.272
C12	C13	H15	121.546	H14	C13	H15	117.182

All results from a given calculation for C₅H₁₀ (1-Butene, 2-methyl-)

using model chemistry: LSDA/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	-0.675
2	H	0.226
3	H	0.221
4	H	0.223
5	C	-0.623
6	H	0.211
7	H	0.215
8	H	0.223
9	C	-0.482
10	H	0.216
11	H	0.218
12	C	0.071
13	C	-0.422
14	H	0.190
15	H	0.189

	x	y	z	Total
	-0.385	0.399	0.069	0.558
CHELPG
AIM
ESP

	x	y	z
x	8.693	-0.764	-0.789
y	-0.764	8.247	0.358
z	-0.789	0.358	5.605

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10 (1-Butene, 2-methyl-)

using model chemistry: LSDA/3-21G*

States and conformations

All results from a given calculation for C₅H₁₀ (1-Butene, 2-methyl-)