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	-1077.540286
Energy at 298.15K	-1077.549285
Nuclear repulsion energy	367.769498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3163	3052	0.00
2	A_g	3154	3044	0.00
3	A_g	3096	2988	0.00
4	A_g	3063	2956	0.00
5	A_g	1463	1412	0.00
6	A_g	1458	1407	0.00
7	A_g	1396	1348	0.00
8	A_g	1377	1329	0.00
9	A_g	1256	1212	0.00
10	A_g	1173	1132	0.00
11	A_g	1143	1103	0.00
12	A_g	1020	984	0.00
13	A_g	855	825	0.00
14	A_g	700	675	0.00
15	A_g	478	461	0.00
16	A_g	341	329	0.00
17	A_g	281	271	0.00
18	A_g	235	227	0.00
19	A_u	3164	3053	11.56
20	A_u	3155	3045	21.37
21	A_u	3110	3002	8.75
22	A_u	3062	2955	19.13
23	A_u	1462	1411	14.63
24	A_u	1456	1405	12.73
25	A_u	1389	1340	20.28
26	A_u	1306	1261	4.20
27	A_u	1199	1157	34.51
28	A_u	1095	1056	6.73
29	A_u	1016	980	38.21
30	A_u	974	940	15.06
31	A_u	656	633	79.77
32	A_u	355	343	3.88
33	A_u	333	322	2.48
34	A_u	245	237	3.14
35	A_u	205	198	3.51
36	A_u	68	65	3.01

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.956	1.186	-1.568
Cl2	0.956	-1.186	1.568
C3	-1.877	-0.439	0.404
C4	1.877	0.439	-0.404
C5	-0.657	0.390	0.051
C6	0.657	-0.390	-0.051
H7	-2.777	0.190	0.402
H8	2.777	-0.190	-0.402
H9	1.757	0.877	-1.405
H10	-1.757	-0.877	1.405
H11	-2.020	-1.253	-0.322
H12	2.020	1.253	0.322
H13	0.528	-1.227	-0.755
H14	-0.528	1.227	0.755

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3714	2.7153	3.1522	1.8283	2.7176	2.8605	4.1462	2.7352	3.7055	2.9375	3.5260	2.9463	2.3623
Cl2	4.3714		3.1522	2.7153	2.7176	1.8283	4.1462	2.8605	3.7055	2.7352	3.5260	2.9375	2.3623	2.9463
C3	2.7153	3.1522		3.9383	1.5164	2.5747	1.0985	4.7294	4.2667	1.0992	1.1006	4.2486	2.7830	2.1717
C4	3.1522	2.7153	3.9383		2.5747	1.5164	4.7294	1.0985	1.0992	4.2667	4.2486	1.1006	2.1717	2.7830
C5	1.8283	2.7176	1.5164	2.5747		1.5320	2.1581	3.5122	2.8606	2.1560	2.1676	2.8253	2.1608	1.1005
C6	2.7176	1.8283	2.5747	1.5164	1.5320		3.5122	2.1581	2.1560	2.8606	2.8253	2.1676	1.1005	2.1608
H7	2.8605	4.1462	1.0985	4.7294	2.1581	3.5122		5.6248	4.9284	1.7856	1.7838	4.9137	3.7772	2.5016
H8	4.1462	2.8605	4.7294	1.0985	3.5122	2.1581	5.6248		1.7856	4.9284	4.9137	1.7838	2.5016	3.7772
H9	2.7352	3.7055	4.2667	1.0992	2.8606	2.1560	4.9284	1.7856		4.8287	4.4690	1.7870	2.5217	3.1631
H10	3.7055	2.7352	1.0992	4.2667	2.1560	2.8606	1.7856	4.9284	4.8287		1.7870	4.4690	3.1631	2.5217
H11	2.9375	3.5260	1.1006	4.2486	2.1676	2.8253	1.7838	4.9137	4.4690	1.7870		4.7973	2.5840	3.0881
H12	3.5260	2.9375	4.2486	1.1006	2.8253	2.1676	4.9137	1.7838	1.7870	4.4690	4.7973		3.0881	2.5840
H13	2.9463	2.3623	2.7830	2.1717	2.1608	1.1005	3.7772	2.5016	2.5217	3.1631	2.5840	3.0881		3.0680
H14	2.3623	2.9463	2.1717	2.7830	1.1005	2.1608	2.5016	3.7772	3.1631	2.5217	3.0881	2.5840	3.0680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.186	Cl1	C5	C6	107.620
Cl1	C5	H14	104.782	Cl2	C6	C4	108.186
Cl2	C6	C5	107.620	Cl2	C6	H13	104.782
C3	C5	C6	115.254	C3	C5	H14	111.175
C4	C6	C5	115.254	C4	C6	H13	111.175
C5	C3	H7	110.208	C5	C3	H10	110.009
C5	C3	H11	110.837	C5	C6	H13	109.233
C6	C4	H8	110.208	C6	C4	H9	110.009
C6	C4	H12	110.837	C6	C5	H14	109.233
H7	C3	H10	108.673	H7	C3	H11	108.411
H8	C4	H9	108.673	H8	C4	H12	108.411
H9	C4	H12	108.647	H10	C3	H11	108.647

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

using model chemistry: B3PW91/cc-pVDZ

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	Cl	-0.120
2	Cl	-0.120
3	C	0.002
4	C	0.002
5	C	-0.156
6	C	-0.156
7	H	0.062
8	H	0.062
9	H	0.069
10	H	0.069
11	H	0.056
12	H	0.056
13	H	0.087
14	H	0.087

	x	y	z	Total
	0.000	0.000	0.000	0.000
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>	292.283
(<r²>)^1/2	17.096

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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