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	-41.884159
Energy at 298.15K	-41.894222
Nuclear repulsion energy	100.690579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	2963	59.66
2	A'	3281	2946	76.54
3	A'	3243	2912	34.98
4	A'	3218	2890	28.29
5	A'	3209	2882	72.17
6	A'	1638	1471	2.80
7	A'	1627	1461	1.02
8	A'	1625	1459	0.56
9	A'	1618	1453	1.04
10	A'	1557	1398	2.35
11	A'	1534	1378	12.44
12	A'	1465	1316	21.00
13	A'	1373	1233	31.34
14	A'	1209	1086	1.24
15	A'	1134	1018	0.83
16	A'	1096	984	2.24
17	A'	966	868	0.10
18	A'	795	714	73.52
19	A'	416	374	1.38
20	A'	350	315	4.03
21	A'	166	149	2.19
22	A"	3368	3024	47.84
23	A"	3294	2958	131.99
24	A"	3280	2945	22.03
25	A"	3243	2913	13.35
26	A"	1626	1460	6.26
27	A"	1439	1292	0.04
28	A"	1414	1270	1.63
29	A"	1323	1188	0.44
30	A"	1193	1071	0.18
31	A"	994	893	0.50
32	A"	836	750	0.00
33	A"	773	694	2.07
34	A"	261	234	0.04
35	A"	119	107	0.27
36	A"	110	99	1.67

Atom	x (Å)	y (Å)	z (Å)
C1	-1.215	-0.619	0.000
H2	-1.242	-1.247	0.885
H3	-1.242	-1.247	-0.885
C4	0.000	0.314	0.000
H5	-0.045	0.960	0.878
H6	-0.045	0.960	-0.878
C7	1.319	-0.484	0.000
H8	1.353	-1.136	-0.877
H9	1.353	-1.136	0.877
C10	2.553	0.439	0.000
H11	2.560	1.082	-0.883
H12	2.560	1.082	0.883
H13	3.477	-0.143	0.000
Cl14	-2.766	0.318	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0851	1.0851	1.5322	2.1527	2.1527	2.5381	2.7630	2.7630	3.9138	4.2341	4.2341	4.7159	1.8118
H2	1.0851		1.7695	2.1824	2.5109	3.0678	2.8154	3.1392	2.5981	4.2459	4.7966	4.4591	4.9264	2.3563
H3	1.0851	1.7695		2.1824	3.0678	2.5109	2.8154	2.5981	3.1392	4.2459	4.4591	4.7966	4.9264	2.3563
C4	1.5322	2.1824	2.1824		1.0908	1.0908	1.5422	2.1689	2.1689	2.5561	2.8150	2.8150	3.5067	2.7657
H5	2.1527	2.5109	3.0678	1.0908		1.7557	2.1722	3.0707	2.5198	2.7916	3.1469	2.6083	3.7935	2.9301
H6	2.1527	3.0678	2.5109	1.0908	1.7557		2.1722	2.5198	3.0707	2.7916	2.6083	3.1469	3.7935	2.9301
C7	2.5381	2.8154	2.8154	1.5422	2.1722	2.1722		1.0932	1.0932	1.5405	2.1844	2.1844	2.1841	4.1632
H8	2.7630	3.1392	2.5981	2.1689	3.0707	2.5198	1.0932		1.7542	2.1649	2.5249	3.0777	2.5026	4.4554
H9	2.7630	2.5981	3.1392	2.1689	2.5198	3.0707	1.0932	1.7542		2.1649	3.0777	2.5249	2.5026	4.4554
C10	3.9138	4.2459	4.2459	2.5561	2.7916	2.7916	1.5405	2.1649	2.1649		1.0923	1.0923	1.0914	5.3202
H11	4.2341	4.7966	4.4591	2.8150	3.1469	2.6083	2.1844	2.5249	3.0777	1.0923		1.7655	1.7661	5.4526
H12	4.2341	4.4591	4.7966	2.8150	2.6083	3.1469	2.1844	3.0777	2.5249	1.0923	1.7655		1.7661	5.4526
H13	4.7159	4.9264	4.9264	3.5067	3.7935	3.7935	2.1841	2.5026	2.5026	1.0914	1.7661	1.7661		6.2594
Cl14	1.8118	2.3563	2.3563	2.7657	2.9301	2.9301	4.1632	4.4554	4.4554	5.3202	5.4526	5.4526	6.2594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.150	C1	C4	H6	109.150
C1	C4	C7	111.287	H2	C1	H3	109.243
H2	C1	C4	111.853	H2	C1	Cl14	106.125
H3	C1	C4	111.853	H3	C1	Cl14	106.125
C4	C1	Cl14	111.325	C4	C7	H8	109.589
C4	C7	H9	109.589	C4	C7	C10	112.026
H5	C4	H6	107.174	H5	C4	C7	109.992
H6	C4	C7	109.992	C7	C10	H11	110.986
C7	C10	H12	110.986	C7	C10	H13	111.013
H8	C7	H9	106.703	H8	C7	C10	109.395
H9	C7	C10	109.395	H11	C10	H12	107.825
H11	C10	H13	107.946	H12	C10	H13	107.946

All results from a given calculation for CH₂ClCH₂CH₂CH₃ (Butane, 1-chloro-)

using model chemistry: HF/CEP-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	-0.156
2	H	0.137
3	H	0.137
4	C	-0.161
5	H	0.102
6	H	0.102
7	C	-0.146
8	H	0.078
9	H	0.078
10	C	-0.299
11	H	0.095
12	H	0.095
13	H	0.139
14	Cl	-0.201

	x	y	z	Total
	2.449	-1.079	0.000	2.676
CHELPG
AIM
ESP

	x	y	z
x	9.834	-0.643	0.000
y	-0.643	6.754	0.000
z	0.000	0.000	5.921

<r²>	170.785
(<r²>)^1/2	13.068

All results from a given calculation for CH2ClCH2CH2CH3 (Butane, 1-chloro-)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for CH₂ClCH₂CH₂CH₃ (Butane, 1-chloro-)