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	-1077.626225
Energy at 298.15K	-1077.635328
Nuclear repulsion energy	359.052678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3048	2.72
2	A	3173	3009	17.81
3	A	3160	2996	32.22
4	A	3147	2984	11.01
5	A	3140	2978	0.71
6	A	3123	2962	1.70
7	A	3083	2924	27.41
8	A	3080	2921	6.45
9	A	1540	1460	8.63
10	A	1531	1452	7.99
11	A	1513	1435	4.74
12	A	1508	1430	5.55
13	A	1448	1373	4.28
14	A	1427	1353	0.47
15	A	1365	1294	5.00
16	A	1351	1282	4.10
17	A	1324	1256	9.83
18	A	1272	1207	12.11
19	A	1231	1167	11.01
20	A	1151	1092	1.23
21	A	1122	1064	1.81
22	A	1088	1032	3.84
23	A	1061	1006	0.83
24	A	967	917	11.88
25	A	853	809	8.76
26	A	829	786	8.10
27	A	762	723	57.15
28	A	679	644	38.84
29	A	466	442	2.05
30	A	391	370	1.63
31	A	300	284	0.06
32	A	244	232	0.56
33	A	221	210	2.82
34	A	191	181	3.90
35	A	118	112	3.89
36	A	96	91	1.34

Atom	x (Å)	y (Å)	z (Å)
H1	0.785	0.977	1.501
H2	-1.175	-1.746	-0.195
H3	-0.977	-0.892	1.353
C4	-1.017	-0.774	0.269
H5	0.175	0.018	-1.335
Cl6	1.563	-1.361	-0.030
C7	0.254	-0.124	-0.255
C8	0.626	1.178	0.435
H9	2.737	1.255	-0.080
H10	2.033	2.818	0.354
H11	1.683	2.102	-1.223
C12	1.841	1.874	-0.163
H13	-0.248	1.835	0.363
Cl14	-2.459	0.226	-0.115

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7596	2.5729	2.7981	3.0556	2.9009	2.1397	1.0961	2.5276	2.5021	3.0806	2.1655	1.7602	3.7008
H2	3.7596		1.7788	1.0890	2.4981	2.7701	2.1632	3.4919	4.9322	5.6058	4.9028	4.7123	3.7408	2.3546
H3	2.5729	1.7788		1.0908	3.0633	2.9299	2.1661	2.7743	4.5229	4.8805	4.7616	4.2296	2.9908	2.3658
C4	2.7981	1.0890	1.0908		2.1503	2.6625	1.5209	2.5567	4.2813	4.7126	4.2173	3.9198	2.7210	1.7961
H5	3.0556	2.4981	3.0633	2.1503		2.3521	1.0925	2.1640	3.1093	3.7607	2.5744	2.7552	2.5222	2.9108
Cl6	2.9009	2.7701	2.9299	2.6625	2.3521		1.8145	2.7457	2.8674	4.2223	3.6643	3.2495	3.6940	4.3243
C7	2.1397	2.1632	2.1661	1.5209	1.0925	1.8145		1.5199	2.8453	3.4913	2.8165	2.5530	2.1144	2.7393
C8	1.0961	3.4919	2.7743	2.5567	2.1640	2.7457	1.5199		2.1743	2.1621	2.1724	1.5225	1.0960	3.2751
H9	2.5276	4.9322	4.5229	4.2813	3.1093	2.8674	2.8453	2.1743		1.7684	1.7703	1.0928	3.0733	5.2971
H10	2.5021	5.6058	4.8805	4.7126	3.7607	4.2223	3.4913	2.1621	1.7684		1.7667	1.0932	2.4842	5.2073
H11	3.0806	4.9028	4.7616	4.2173	2.5744	3.6643	2.8165	2.1724	1.7703	1.7667		1.0948	2.5130	4.6803
C12	2.1655	4.7123	4.2296	3.9198	2.7552	3.2495	2.5530	1.5225	1.0928	1.0932	1.0948		2.1546	4.6050
H13	1.7602	3.7408	2.9908	2.7210	2.5222	3.6940	2.1144	1.0960	3.0733	2.4842	2.5130	2.1546		2.7753
Cl14	3.7008	2.3546	2.3658	1.7961	2.9108	4.3243	2.7393	3.2751	5.2971	5.2073	4.6803	4.6050	2.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.674	H1	C8	C12	110.520
H1	C8	H13	106.834	H2	C4	H3	109.377
H2	C4	C7	110.874	H2	C4	Cl14	106.821
H3	C4	C7	110.998	H3	C4	Cl14	107.547
C4	C7	H5	109.640	C4	C7	Cl6	105.590
C4	C7	C8	114.449	H5	C7	Cl6	105.301
H5	C7	C8	110.800	Cl6	C7	C8	110.552
C7	C4	Cl14	111.077	C7	C8	C12	114.098
C7	C8	H13	106.739	C8	C12	H9	111.422
C8	C12	H10	110.418	C8	C12	H11	111.144
H9	C12	H10	107.985	H9	C12	H11	108.036
H10	C12	H11	107.692	C12	C8	H13	109.665

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)

using model chemistry: mPW1PW91/6-31G*

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	H	0.186
2	H	0.245
3	H	0.236
4	C	-0.425
5	H	0.234
6	Cl	-0.066
7	C	-0.265
8	C	-0.316
9	H	0.196
10	H	0.182
11	H	0.175
12	C	-0.524
13	H	0.205
14	Cl	-0.063

	x	y	z	Total
	0.326	0.647	0.240	0.763
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>	321.495
(<r²>)^1/2	17.930

All results from a given calculation for C4H8Cl2 (Butane, 1,2-dichloro-)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)