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	-618.040121
Energy at 298.15K	-618.050028
Nuclear repulsion energy	233.712454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3021	15.90
2	A	3164	3012	20.45
3	A	3152	3000	25.45
4	A	3147	2995	29.62
5	A	3119	2969	12.22
6	A	3101	2952	1.45
7	A	3070	2922	17.20
8	A	3070	2922	33.56
9	A	3055	2908	19.06
10	A	1514	1441	8.28
11	A	1506	1433	14.79
12	A	1503	1431	0.56
13	A	1494	1422	10.64
14	A	1481	1410	1.32
15	A	1425	1356	7.08
16	A	1422	1353	10.14
17	A	1402	1335	0.70
18	A	1331	1267	18.16
19	A	1324	1260	3.89
20	A	1273	1211	14.24
21	A	1189	1131	7.54
22	A	1143	1088	2.17
23	A	1104	1051	4.49
24	A	1056	1005	2.36
25	A	1012	963	11.02
26	A	978	931	7.10
27	A	864	823	10.11
28	A	802	764	12.15
29	A	627	596	25.82
30	A	464	442	1.34
31	A	392	373	2.31
32	A	328	313	1.22
33	A	253	241	0.17
34	A	233	222	0.09
35	A	215	205	1.06
36	A	115	110	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.327	1.460	-0.009
H2	-1.496	1.474	-1.088
H3	-2.274	1.241	0.486
H4	-0.997	2.456	0.303
C5	-0.266	0.440	0.357
H6	-0.132	0.403	1.441
Cl7	-0.878	-1.221	-0.069
C8	1.071	0.695	-0.323
H9	1.339	1.736	-0.100
H10	0.931	0.635	-1.408
C11	2.200	-0.227	0.118
H12	2.367	-0.160	1.197
H13	1.976	-1.269	-0.123
H14	3.135	0.042	-0.381

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0929	1.0913	1.0947	1.5164	2.1552	2.7192	2.5365	2.6817	2.7808	3.9112	4.2099	4.2855	4.6960
H2	1.0929		1.7714	1.7741	2.1616	3.0669	2.9476	2.7903	3.0141	2.5877	4.2440	4.7773	4.5291	4.8988
H3	1.0913	1.7714		1.7726	2.1662	2.4906	2.8846	3.4851	3.6942	3.7716	4.7232	4.9003	4.9734	5.6077
H4	1.0947	1.7741	1.7726		2.1462	2.5021	3.6985	2.7883	2.4783	3.1561	4.1784	4.3552	4.7853	4.8346
C5	1.5164	2.1616	2.1662	2.1462		1.0933	1.8205	1.5216	2.1133	2.1410	2.5655	2.8285	2.8592	3.5023
H6	2.1552	3.0669	2.4906	2.5021	1.0933		2.3403	2.1553	2.5132	3.0497	2.7544	2.5736	3.1124	3.7579
Cl7	2.7192	2.9476	2.8846	3.6985	1.8205	2.3403		2.7450	3.6961	2.9169	3.2396	3.6415	2.8548	4.2178
C8	2.5365	2.7903	3.4851	2.7883	1.5216	2.1553	2.7450		1.0977	1.0958	1.5225	2.1730	2.1711	2.1651
H9	2.6817	3.0141	3.6942	2.4783	2.1133	2.5132	3.6961	1.0977		1.7576	2.1544	2.5170	3.0713	2.4845
H10	2.7808	2.5877	3.7716	3.1561	2.1410	3.0497	2.9169	1.0958	1.7576		2.1640	3.0798	2.5235	2.5031
C11	3.9112	4.2440	4.7232	4.1784	2.5655	2.7544	3.2396	1.5225	2.1544	2.1640		1.0945	1.0922	1.0929
H12	4.2099	4.7773	4.9003	4.3552	2.8285	2.5736	3.6415	2.1730	2.5170	3.0798	1.0945		1.7679	1.7664
H13	4.2855	4.5291	4.9734	4.7853	2.8592	3.1124	2.8548	2.1711	3.0713	2.5235	1.0922	1.7679		1.7676
H14	4.6960	4.8988	5.6077	4.8346	3.5023	3.7579	4.2178	2.1651	2.4845	2.5031	1.0929	1.7664	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.298	C1	C5	Cl7	108.812
C1	C5	C8	113.213	H2	C1	H3	108.390
H2	C1	H4	108.386	H2	C1	C5	110.828
H3	C1	H4	108.364	H3	C1	C5	111.295
H4	C1	C5	109.496	C5	C8	H9	106.440
C5	C8	H10	108.676	C5	C8	C11	114.866
H6	C5	Cl7	104.066	H6	C5	C8	109.937
Cl7	C5	C8	110.115	C8	C11	H12	111.215
C8	C11	H13	111.204	C8	C11	H14	110.676
H9	C8	H10	106.504	H9	C8	C11	109.543
H10	C8	C11	110.420	H12	C11	H13	107.901
H12	C11	H14	107.710	H13	C11	H14	107.988

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

using model chemistry: mPW1PW91/6-31+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	-0.632
2	H	0.184
3	H	0.188
4	H	0.170
5	C	-0.001
6	H	0.208
7	Cl	-0.112
8	C	-0.232
9	H	0.166
10	H	0.182
11	C	-0.643
12	H	0.164
13	H	0.187
14	H	0.170

	x	y	z	Total
	0.879	2.143	0.388	2.349
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	181.605
(<r²>)^1/2	13.476

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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