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	-617.732779
Energy at 298.15K	-617.742665
HF Energy	-617.732779
Nuclear repulsion energy	218.940433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3001	32.02
2	A'	3105	2965	24.69
3	A'	3064	2926	27.22
4	A'	3057	2919	26.17
5	A'	3044	2906	22.10
6	A'	1511	1443	9.10
7	A'	1499	1431	2.89
8	A'	1493	1425	0.84
9	A'	1489	1422	0.68
10	A'	1420	1356	3.93
11	A'	1402	1339	9.62
12	A'	1350	1289	20.26
13	A'	1271	1213	9.87
14	A'	1134	1083	2.33
15	A'	1086	1037	1.70
16	A'	1051	1003	5.36
17	A'	917	876	1.60
18	A'	761	727	48.18
19	A'	399	381	1.46
20	A'	337	322	2.87
21	A'	158	151	1.72
22	A"	3170	3027	14.05
23	A"	3136	2995	44.26
24	A"	3113	2972	13.77
25	A"	3079	2940	7.30
26	A"	1503	1435	10.34
27	A"	1330	1270	0.17
28	A"	1312	1253	1.29
29	A"	1234	1178	0.52
30	A"	1115	1064	0.41
31	A"	935	893	1.13
32	A"	795	759	0.00
33	A"	744	711	4.19
34	A"	256	244	0.03
35	A"	113	108	0.16
36	A"	110	105	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.154	-0.998	0.000
H2	0.704	-1.328	0.885
H3	0.704	-1.328	-0.885
C4	0.000	0.521	0.000
H5	-0.572	0.817	0.886
H6	-0.572	0.817	-0.886
C7	1.361	1.234	0.000
H8	1.931	0.926	-0.884
H9	1.931	0.926	0.884
C10	1.217	2.763	0.000
H11	0.667	3.099	-0.884
H12	0.667	3.099	0.884
H13	2.195	3.254	0.000
Cl14	-1.414	-1.847	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0932	1.0932	1.5270	2.1458	2.1458	2.5370	2.7644	2.7644	3.9079	4.2220	4.2220	4.7165	1.7835
H2	1.0932		1.7698	2.1682	2.4960	3.0604	2.7892	3.1176	2.5669	4.2170	4.7676	4.4272	4.8998	2.3537
H3	1.0932	1.7698		2.1682	3.0604	2.4960	2.7892	2.5669	3.1176	4.2170	4.4272	4.7676	4.8998	2.3537
C4	1.5270	2.1682	2.1682		1.0950	1.0950	1.5358	2.1619	2.1619	2.5504	2.8049	2.8049	3.5050	2.7588
H5	2.1458	2.4960	3.0604	1.0950		1.7721	2.1661	3.0672	2.5047	2.7876	3.1420	2.5960	3.7918	2.9314
H6	2.1458	3.0604	2.4960	1.0950	1.7721		2.1661	2.5047	3.0672	2.7876	2.5960	3.1420	3.7918	2.9314
C7	2.5370	2.7892	2.7892	1.5358	2.1661	2.1661		1.0963	1.0963	1.5354	2.1773	2.1773	2.1859	4.1465
H8	2.7644	3.1176	2.5669	2.1619	3.0672	2.5047	1.0963		1.7689	2.1594	2.5133	3.0732	2.5044	4.4345
H9	2.7644	2.5669	3.1176	2.1619	2.5047	3.0672	1.0963	1.7689		2.1594	3.0732	2.5133	2.5044	4.4345
C10	3.9079	4.2170	4.2170	2.5504	2.7876	2.7876	1.5354	2.1594	2.1594		1.0944	1.0944	1.0940	5.3081
H11	4.2220	4.7676	4.4272	2.8049	3.1420	2.5960	2.1773	2.5133	3.0732	1.0944		1.7681	1.7721	5.4381
H12	4.2220	4.4272	4.7676	2.8049	2.5960	3.1420	2.1773	3.0732	2.5133	1.0944	1.7681		1.7721	5.4381
H13	4.7165	4.8998	4.8998	3.5050	3.7918	3.7918	2.1859	2.5044	2.5044	1.0940	1.7721	1.7721		6.2491
Cl14	1.7835	2.3537	2.3537	2.7588	2.9314	2.9314	4.1465	4.4345	4.4345	5.3081	5.4381	5.4381	6.2491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	108.728	C1	C4	H6	108.728
C1	C4	C7	111.852	H2	C1	H3	108.087
H2	C1	C4	110.589	H2	C1	Cl14	107.365
H3	C1	C4	110.589	H3	C1	Cl14	107.365
C4	C1	Cl14	112.657	C4	C7	H8	109.305
C4	C7	H9	109.305	C4	C7	C10	112.281
H5	C4	H6	108.029	H5	C4	C7	109.709
H6	C4	C7	109.709	C7	C10	H11	110.649
C7	C10	H12	110.649	C7	C10	H13	111.363
H8	C7	H9	107.560	H8	C7	C10	109.137
H9	C7	C10	109.137	H11	C10	H12	107.762
H11	C10	H13	108.146	H12	C10	H13	108.146

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

using model chemistry: HSEh1PBE/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	-0.551
2	H	0.208
3	H	0.208
4	C	-0.195
5	H	0.180
6	H	0.180
7	C	-0.234
8	H	0.163
9	H	0.163
10	C	-0.650
11	H	0.167
12	H	0.167
13	H	0.169
14	Cl	0.023

	x	y	z	Total
	1.976	1.443	0.000	2.447
CHELPG
AIM
ESP

	x	y	z
x	9.257	1.508	0.000
y	1.508	9.949	0.000
z	0.000	0.000	7.375

<r²>	256.576
(<r²>)^1/2	16.018

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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