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	-196.431255
Energy at 298.15K	-196.441305
Nuclear repulsion energy	175.978627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3107	20.27
2	A	3161	3024	9.91
3	A	3149	3012	22.07
4	A	3142	3006	33.36
5	A	3140	3004	36.61
6	A	3108	2973	19.63
7	A	3098	2963	14.02
8	A	3060	2927	32.55
9	A	3046	2914	27.97
10	A	3036	2904	29.30
11	A	1733	1658	22.95
12	A	1506	1440	3.43
13	A	1499	1434	7.50
14	A	1491	1426	14.17
15	A	1485	1420	15.69
16	A	1472	1408	2.58
17	A	1444	1382	0.28
18	A	1408	1347	7.69
19	A	1402	1341	4.04
20	A	1351	1292	1.42
21	A	1306	1250	1.82
22	A	1269	1214	1.15
23	A	1110	1062	0.93
24	A	1091	1044	5.03
25	A	1049	1004	0.42
26	A	1028	983	1.06
27	A	994	951	0.84
28	A	948	907	1.87
29	A	921	881	52.83
30	A	798	763	1.79
31	A	780	746	1.37
32	A	720	689	0.23
33	A	533	510	8.84
34	A	424	406	1.72
35	A	392	375	0.91
36	A	253	242	0.18
37	A	216	207	0.69
38	A	177	169	0.35
39	A	62	60	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.940	1.345	0.037
H2	0.333	1.875	-0.704
H3	1.990	1.494	-0.221
H4	0.751	1.829	1.003
C5	-1.908	0.075	-0.381
H6	-1.910	1.167	-0.422
H7	-2.893	-0.241	-0.028
H8	-1.778	-0.300	-1.400
C9	-0.809	-0.458	0.541
H10	-0.899	-1.545	0.625
H11	-0.967	-0.052	1.549
C12	0.588	-0.114	0.092
C13	1.470	-1.063	-0.234
H14	1.210	-2.117	-0.191
H15	2.479	-0.819	-0.553

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0949	1.0915	1.0958	3.1461	2.8922	4.1488	3.4867	2.5621	3.4758	2.8062	1.5018	2.4810	3.4799	2.7198
H2	1.0949		1.7672	1.7577	2.8931	2.3694	3.9174	3.1100	2.8811	3.8710	3.2380	2.1577	3.1857	4.1194	3.4470
H3	1.0915	1.7672		1.7726	4.1513	3.9188	5.1858	4.3365	3.4966	4.2779	3.7773	2.1564	2.6100	3.6944	2.3872
H4	1.0958	1.7577	1.7726		3.4729	3.0903	4.3161	4.0863	2.8067	3.7751	2.6058	2.1515	3.2264	4.1475	3.5229
C5	3.1461	2.8931	4.1513	3.4729		1.0931	1.0930	1.0933	1.5298	2.1566	2.1507	2.5470	3.5673	3.8159	4.4797
H6	2.8922	2.3694	3.9188	3.0903	1.0931		1.7617	1.7676	2.1863	3.0777	2.5023	2.8537	4.0538	4.5357	4.8186
H7	4.1488	3.9174	5.1858	4.3161	1.0930	1.7617		1.7686	2.1714	2.4705	2.4969	3.4854	4.4448	4.5149	5.4282
H8	3.4867	3.1100	4.3365	4.0863	1.0933	1.7676	1.7686		2.1748	2.5337	3.0683	2.8030	3.5341	3.7003	4.3708
C9	2.5621	2.8811	3.4966	2.8067	1.5298	2.1863	2.1714	2.1748		1.0941	1.0982	1.5071	2.4822	2.7139	3.4836
H10	3.4758	3.8710	4.2779	3.7751	2.1566	3.0777	2.4705	2.5337	1.0941		1.7575	2.1315	2.5656	2.3327	3.6501
H11	2.8062	3.2380	3.7773	2.6058	2.1507	2.5023	2.4969	3.0683	1.0982	1.7575		2.1316	3.1844	3.4685	4.1082
C12	1.5018	2.1577	2.1564	2.1515	2.5470	2.8537	3.4854	2.8030	1.5071	2.1315	2.1316		1.3365	2.1165	2.1185
C13	2.4810	3.1857	2.6100	3.2264	3.5673	4.0538	4.4448	3.5341	2.4822	2.5656	3.1844	1.3365		1.0858	1.0857
H14	3.4799	4.1194	3.6944	4.1475	3.8159	4.5357	4.5149	3.7003	2.7139	2.3327	3.4685	2.1165	1.0858		1.8506
H15	2.7198	3.4470	2.3872	3.5229	4.4797	4.8186	5.4282	4.3708	3.4836	3.6501	4.1082	2.1185	1.0857	1.8506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.750	C1	C12	C13	121.768
H2	C1	H3	107.854	H2	C1	H4	106.704
H2	C1	C12	111.426	H3	C1	H4	108.265
H3	C1	C12	111.528	H4	C1	C12	110.866
C5	C9	H10	109.434	C5	C9	H11	108.735
C5	C9	C12	114.002	H6	C5	H7	107.386
H6	C5	H8	107.888	H6	C5	C9	111.854
H7	C5	H8	107.978	H7	C5	C9	110.658
H8	C5	C9	110.911	C9	C12	C13	121.481
H10	C9	H11	106.580	H10	C9	C12	109.029
H11	C9	C12	108.798	C12	C13	H14	121.449
C12	C13	H15	121.648	H14	C13	H15	116.903

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

using model chemistry: B1B95/6-31+G**

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	-0.687
2	H	0.165
3	H	0.160
4	H	0.166
5	C	-0.571
6	H	0.155
7	H	0.159
8	H	0.167
9	C	-0.217
10	H	0.149
11	H	0.159
12	C	0.372
13	C	-0.448
14	H	0.135
15	H	0.135

	x	y	z	Total
	-0.419	0.389	0.134	0.587
CHELPG
AIM
ESP

	x	y	z
x	10.164	-0.977	-0.481
y	-0.977	9.525	0.315
z	-0.481	0.315	7.393

<r²>	143.236
(<r²>)^1/2	11.968

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

using model chemistry: B1B95/6-31+G**

States and conformations

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