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	-616.287747
Energy at 298.15K	-616.297955
Nuclear repulsion energy	234.185486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	2954	40.43
2	A	3242	2946	46.58
3	A	3234	2939	20.82
4	A	3219	2925	7.20
5	A	3213	2919	43.42
6	A	3187	2895	6.78
7	A	3164	2875	33.12
8	A	3159	2870	31.37
9	A	3146	2859	21.34
10	A	1624	1476	5.29
11	A	1616	1468	6.85
12	A	1614	1466	2.33
13	A	1607	1460	8.03
14	A	1598	1452	0.75
15	A	1543	1402	1.58
16	A	1541	1401	5.13
17	A	1521	1382	0.24
18	A	1441	1309	9.43
19	A	1429	1299	18.92
20	A	1371	1246	16.38
21	A	1274	1158	7.24
22	A	1210	1099	1.67
23	A	1187	1079	5.19
24	A	1096	996	2.18
25	A	1087	987	5.78
26	A	1039	944	5.98
27	A	908	825	11.27
28	A	856	778	10.85
29	A	654	594	35.67
30	A	488	444	1.67
31	A	415	377	3.16
32	A	351	319	1.38
33	A	271	246	0.17
34	A	250	227	0.07
35	A	231	210	1.00
36	A	118	108	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-1.310	1.470	-0.005
H2	-1.483	1.489	-1.074
H3	-2.249	1.260	0.489
H4	-0.970	2.452	0.306
C5	-0.261	0.434	0.355
H6	-0.127	0.397	1.425
Cl7	-0.896	-1.210	-0.069
C8	1.076	0.678	-0.331
H9	1.348	1.710	-0.120
H10	0.940	0.604	-1.404
C11	2.206	-0.239	0.122
H12	2.363	-0.165	1.193
H13	1.998	-1.273	-0.115
H14	3.133	0.037	-0.367

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0827	1.0811	1.0849	1.5176	2.1439	2.7125	2.5353	2.6716	2.7868	3.9117	4.1958	4.2985	4.6823
H2	1.0827		1.7556	1.7589	2.1554	3.0456	2.9391	2.7853	2.9952	2.5995	4.2455	4.7611	4.5453	4.8898
H3	1.0811	1.7556		1.7574	2.1569	2.4743	2.8716	3.4736	3.6755	3.7653	4.7148	4.8784	4.9816	5.5848
H4	1.0849	1.7589	1.7574		2.1389	2.4867	3.6817	2.7812	2.4706	3.1591	4.1665	4.3295	4.7808	4.8076
C5	1.5176	2.1554	2.1569	2.1389		1.0798	1.8130	1.5221	2.1073	2.1358	2.5678	2.8193	2.8700	3.4922
H6	2.1439	3.0456	2.4743	2.4867	1.0798		2.3258	2.1474	2.5076	3.0309	2.7475	2.5638	3.1113	3.7378
Cl7	2.7125	2.9391	2.8716	3.6817	1.8130	2.3258		2.7429	3.6828	2.9054	3.2562	3.6479	2.8946	4.2279
C8	2.5353	2.7853	3.4736	2.7812	1.5221	2.1474	2.7429		1.0871	1.0846	1.5242	2.1657	2.1687	2.1545
H9	2.6716	2.9952	3.6755	2.4706	2.1073	2.5076	3.6828	1.0871		1.7426	2.1430	2.5043	3.0527	2.4584
H10	2.7868	2.5995	3.7653	3.1591	2.1358	3.0309	2.9054	1.0846	1.7426		2.1552	3.0602	2.5110	2.4917
C11	3.9117	4.2455	4.7148	4.1665	2.5678	2.7475	3.2562	1.5242	2.1430	2.1552		1.0850	1.0814	1.0835
H12	4.1958	4.7611	4.8784	4.3295	2.8193	2.5638	3.6479	2.1657	2.5043	3.0602	1.0850		1.7530	1.7514
H13	4.2985	4.5453	4.9816	4.7808	2.8700	3.1113	2.8946	2.1687	3.0527	2.5110	1.0814	1.7530		1.7518
H14	4.6823	4.8898	5.5848	4.8076	3.4922	3.7378	4.2279	2.1545	2.4584	2.4917	1.0835	1.7514	1.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.121	C1	C5	Cl7	108.735
C1	C5	C8	113.037	H2	C1	H3	108.457
H2	C1	H4	108.477	H2	C1	C5	110.869
H3	C1	H4	108.456	H3	C1	C5	111.088
H4	C1	C5	109.421	C5	C8	H9	106.540
C5	C8	H10	108.885	C5	C8	C11	114.901
H6	C5	Cl7	104.134	H6	C5	C8	110.077
Cl7	C5	C8	110.357	C8	C11	H12	111.080
C8	C11	H13	111.546	C8	C11	H14	110.280
H9	C8	H10	106.725	H9	C8	C11	109.154
H10	C8	C11	110.269	H12	C11	H13	108.033
H12	C11	H14	107.732	H13	C11	H14	108.029

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 2-chloro-)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.239
2	H	0.144
3	H	0.135
4	H	0.136
5	C	-0.248
6	H	0.152
7	Cl	-0.387
8	C	0.085
9	H	0.126
10	H	0.138
11	C	-0.439
12	H	0.128
13	H	0.152
14	H	0.117

	x	y	z	Total
	0.931	2.186	0.404	2.410
CHELPG
AIM
ESP

	x	y	z
x	9.642	0.147	0.068
y	0.147	9.752	0.087
z	0.068	0.087	7.837

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3CHClCH2CH3 (Butane, 2-chloro-)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 2-chloro-)