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	-1075.181746
Energy at 298.15K	-1075.191124
Nuclear repulsion energy	368.827421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3293	2978	0.00
2	A_g	3289	2975	0.00
3	A_g	3272	2959	0.00
4	A_g	3209	2902	0.00
5	A_g	1632	1476	0.00
6	A_g	1627	1471	0.00
7	A_g	1562	1413	0.00
8	A_g	1532	1386	0.00
9	A_g	1415	1279	0.00
10	A_g	1287	1164	0.00
11	A_g	1226	1108	0.00
12	A_g	1126	1019	0.00
13	A_g	920	832	0.00
14	A_g	758	686	0.00
15	A_g	508	459	0.00
16	A_g	374	338	0.00
17	A_g	304	275	0.00
18	A_g	246	222	0.00
19	A_u	3307	2991	46.98
20	A_u	3292	2977	30.59
21	A_u	3272	2959	31.16
22	A_u	3208	2901	32.55
23	A_u	1633	1477	17.19
24	A_u	1623	1467	6.77
25	A_u	1559	1410	9.04
26	A_u	1443	1305	6.15
27	A_u	1356	1226	59.67
28	A_u	1188	1075	18.47
29	A_u	1111	1004	18.98
30	A_u	1046	946	20.18
31	A_u	698	632	133.73
32	A_u	390	353	4.26
33	A_u	357	323	2.95
34	A_u	266	240	3.05
35	A_u	217	196	2.58
36	A_u	65	59	4.49

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.970	1.193	-1.547
Cl2	0.970	-1.193	1.547
C3	-1.879	-0.440	0.407
C4	1.879	0.440	-0.407
C5	-0.655	0.392	0.056
C6	0.655	-0.392	-0.056
H7	-2.765	0.179	0.383
H8	2.765	-0.179	-0.383
H9	1.780	0.858	-1.399
H10	-1.780	-0.858	1.399
H11	-2.011	-1.250	-0.300
H12	2.011	1.250	0.300
H13	0.531	-1.206	-0.752
H14	-0.531	1.206	0.752

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3625	2.7041	3.1590	1.8195	2.7160	2.8242	4.1456	2.7743	3.6805	2.9345	3.5075	2.9396	2.3407
Cl2	4.3625		3.1590	2.7041	2.7160	1.8195	4.1456	2.8242	3.6805	2.7743	3.5075	2.9345	2.3407	2.9396
C3	2.7041	3.1590		3.9436	1.5203	2.5762	1.0816	4.7173	4.2820	1.0811	1.0836	4.2427	2.7811	2.1555
C4	3.1590	2.7041	3.9436		2.5762	1.5203	4.7173	1.0816	1.0811	4.2820	4.2427	1.0836	2.1555	2.7811
C5	1.8195	2.7160	1.5203	2.5762		1.5310	2.1453	3.4952	2.8752	2.1524	2.1591	2.8122	2.1476	1.0789
C6	2.7160	1.8195	2.5762	1.5203	1.5310		3.4952	2.1453	2.1524	2.8752	2.8122	2.1591	1.0789	2.1476
H7	2.8242	4.1456	1.0816	4.7173	2.1453	3.4952		5.5940	4.9291	1.7545	1.7546	4.8956	3.7508	2.4864
H8	4.1456	2.8242	4.7173	1.0816	3.4952	2.1453	5.5940		1.7545	4.9291	4.8956	1.7546	2.4864	3.7508
H9	2.7743	3.6805	4.2820	1.0811	2.8752	2.1524	4.9291	1.7545		4.8431	4.4757	1.7590	2.4988	3.1762
H10	3.6805	2.7743	1.0811	4.2820	2.1524	2.8752	1.7545	4.9291	4.8431		1.7590	4.4757	3.1762	2.4988
H11	2.9345	3.5075	1.0836	4.2427	2.1591	2.8122	1.7546	4.8956	4.4757	1.7590		4.7746	2.5823	3.0553
H12	3.5075	2.9345	4.2427	1.0836	2.8122	2.1591	4.8956	1.7546	1.7590	4.4757	4.7746		3.0553	2.5823
H13	2.9396	2.3407	2.7811	2.1555	2.1476	1.0789	3.7508	2.4864	2.4988	3.1762	2.5823	3.0553		3.0346
H14	2.3407	2.9396	2.1555	2.7811	1.0789	2.1476	2.4864	3.7508	3.1762	2.4988	3.0553	2.5823	3.0346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.790	Cl1	C5	C6	108.006
Cl1	C5	H14	104.820	Cl2	C6	C4	107.790
Cl2	C6	C5	108.006	Cl2	C6	H13	104.820
C3	C5	C6	115.198	C3	C5	H14	110.918
C4	C6	C5	115.198	C4	C6	H13	110.918
C5	C3	H7	109.932	C5	C3	H10	110.529
C5	C3	H11	110.915	C5	C6	H13	109.536
C6	C4	H8	109.932	C6	C4	H9	110.529
C6	C4	H12	110.915	C6	C5	H14	109.536
H7	C3	H10	108.440	H7	C3	H11	108.259
H8	C4	H9	108.440	H8	C4	H12	108.259
H9	C4	H12	108.694	H10	C3	H11	108.694

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	Cl	-0.135	-0.235	-0.211
2	Cl	-0.135	-0.235	-0.200
3	C	-0.591	-0.261	-0.405
4	C	-0.591	-0.261	-0.518
5	C	-0.271	0.128	0.077
6	C	-0.271	0.128	0.026
7	H	0.243	0.092	0.136
8	H	0.243	0.092	0.170
9	H	0.254	0.089	0.168
10	H	0.254	0.089	0.133
11	H	0.228	0.083	0.129
12	H	0.228	0.083	0.163
13	H	0.272	0.104	0.175
14	H	0.272	0.104	0.156

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP	-0.001	-0.000	0.002	0.002

	x	y	z
x	8.995	-0.486	0.719
y	-0.486	8.481	-2.336
z	0.719	-2.336	10.494

<r²>	292.775
(<r²>)^1/2	17.111

All results from a given calculation for C4H8Cl2 (Butane, 2,3-dichloro-, (r*,s*)-)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)