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	-954.667331
Energy at 298.15K	-954.677979
Nuclear repulsion energy	334.618105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3075	2942	0.00
2	A_g	3048	2916	0.00
3	A_g	2714	2596	0.00
4	A_g	1516	1451	0.00
5	A_g	1513	1447	0.00
6	A_g	1419	1358	0.00
7	A_g	1298	1242	0.00
8	A_g	1122	1074	0.00
9	A_g	1072	1026	0.00
10	A_g	870	832	0.00
11	A_g	775	742	0.00
12	A_g	336	321	0.00
13	A_g	206	197	0.00
14	A_u	3137	3001	48.26
15	A_u	3102	2967	11.17
16	A_u	1336	1278	1.43
17	A_u	1126	1077	4.08
18	A_u	906	867	2.62
19	A_u	751	719	5.36
20	A_u	197	188	41.67
21	A_u	102	97	10.73
22	A_u	54	52	6.12
23	B_g	3132	2997	0.00
24	B_g	3083	2950	0.00
25	B_g	1351	1292	0.00
26	B_g	1270	1215	0.00
27	B_g	1060	1014	0.00
28	B_g	789	755	0.00
29	B_g	194	185	0.00
30	B_g	137	131	0.00
31	B_u	3078	2945	67.05
32	B_u	3054	2922	13.85
33	B_u	2714	2596	49.65
34	B_u	1532	1465	4.54
35	B_u	1509	1444	4.34
36	B_u	1369	1309	48.77
37	B_u	1250	1196	31.73
38	B_u	1067	1021	1.08
39	B_u	903	863	3.78
40	B_u	740	708	4.63
41	B_u	389	372	5.72
42	B_u	102	97	4.03

Atom	x (Å)	y (Å)	z (Å)
S1	1.335	3.167	0.000
S2	-1.335	-3.167	0.000
C3	1.416	1.335	0.000
C4	-1.416	-1.335	0.000
C5	0.000	0.766	0.000
C6	0.000	-0.766	0.000
H7	2.665	3.388	0.000
H8	-2.665	-3.388	0.000
H9	-0.541	1.136	0.881
H10	-0.541	1.136	-0.881
H11	0.541	-1.136	0.881
H12	0.541	-1.136	-0.881
H13	-1.960	-0.996	-0.888
H14	-1.960	-0.996	0.888
H15	1.960	0.996	-0.888
H16	1.960	0.996	0.888

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8745	1.8344	5.2762	2.7479	4.1534	1.3476	7.6793	2.9019	2.9019	4.4640	4.4640	5.3833	5.3833	2.4278	2.4278
S2	6.8745		5.2762	1.8344	4.1534	2.7479	7.6793	1.3476	4.4640	4.4640	2.9019	2.9019	2.4278	2.4278	5.3833	5.3833
C3	1.8344	5.2762		3.8920	1.5262	2.5331	2.4031	6.2415	2.1552	2.1552	2.7655	2.7655	4.1975	4.1975	1.0951	1.0951
C4	5.2762	1.8344	3.8920		2.5331	1.5262	6.2415	2.4031	2.7655	2.7655	2.1552	2.1552	1.0951	1.0951	4.1975	4.1975
C5	2.7479	4.1534	1.5262	2.5331		1.5312	3.7386	4.9348	1.0982	1.0982	2.1646	2.1646	2.7809	2.7809	2.1641	2.1641
C6	4.1534	2.7479	2.5331	1.5262	1.5312		4.9348	3.7386	2.1646	2.1646	1.0982	1.0982	2.1641	2.1641	2.7809	2.7809
H7	1.3476	7.6793	2.4031	6.2415	3.7386	4.9348		8.6206	4.0151	4.0151	5.0750	5.0750	6.4339	6.4339	2.6471	2.6471
H8	7.6793	1.3476	6.2415	2.4031	4.9348	3.7386	8.6206		5.0750	5.0750	4.0151	4.0151	2.6471	2.6471	6.4339	6.4339
H9	2.9019	4.4640	2.1552	2.7655	1.0982	2.1646	4.0151	5.0750		1.7623	2.5164	3.0721	3.1130	2.5613	3.0664	2.5046
H10	2.9019	4.4640	2.1552	2.7655	1.0982	2.1646	4.0151	5.0750	1.7623		3.0721	2.5164	2.5613	3.1130	2.5046	3.0664
H11	4.4640	2.9019	2.7655	2.1552	2.1646	1.0982	5.0750	4.0151	2.5164	3.0721		1.7623	3.0664	2.5046	3.1130	2.5613
H12	4.4640	2.9019	2.7655	2.1552	2.1646	1.0982	5.0750	4.0151	3.0721	2.5164	1.7623		2.5046	3.0664	2.5613	3.1130
H13	5.3833	2.4278	4.1975	1.0951	2.7809	2.1641	6.4339	2.6471	3.1130	2.5613	3.0664	2.5046		1.7762	4.3971	4.7422
H14	5.3833	2.4278	4.1975	1.0951	2.7809	2.1641	6.4339	2.6471	2.5613	3.1130	2.5046	3.0664	1.7762		4.7422	4.3971
H15	2.4278	5.3833	1.0951	4.1975	2.1641	2.7809	2.6471	6.4339	3.0664	2.5046	3.1130	2.5613	4.3971	4.7422		1.7762
H16	2.4278	5.3833	1.0951	4.1975	2.1641	2.7809	2.6471	6.4339	2.5046	3.0664	2.5613	3.1130	4.7422	4.3971	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.364	S1	C3	H15	109.326
S1	C3	H16	109.326	S2	C4	C6	109.364
S2	C4	H13	109.326	S2	C4	H14	109.326
C3	S1	H7	96.895	C3	C5	C6	111.889
C3	C5	H9	109.327	C3	C5	H10	109.327
C4	S2	H8	96.895	C4	C6	C5	111.889
C4	C6	H11	109.327	C4	C6	H12	109.327
C5	C3	H15	110.212	C5	C3	H16	110.212
C5	C6	H11	109.720	C5	C6	H12	109.720
C6	C4	H13	110.212	C6	C4	H14	110.212
C6	C5	H9	109.720	C6	C5	H10	109.720
H9	C5	H10	106.720	H11	C6	H12	106.720
H13	C4	H14	108.380	H15	C3	H16	108.380

All results from a given calculation for C₄H₁₀S₂ (1,4-Butanedithiol)

using model chemistry: B3PW91/6-31G*

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	ESP
1	S	-0.084	-0.339
2	S	-0.084	-0.352
3	C	-0.465	-0.343
4	C	-0.465	-0.261
5	C	-0.323	-0.050
6	C	-0.323	-0.061
7	H	0.105	0.221
8	H	0.105	0.220
9	H	0.183	0.105
10	H	0.183	0.105
11	H	0.183	0.102
12	H	0.183	0.102
13	H	0.201	0.125
14	H	0.201	0.125
15	H	0.201	0.150
16	H	0.201	0.150

<r²>	534.187
(<r²>)^1/2	23.112

All results from a given calculation for C4H10S2 (1,4-Butanedithiol)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₁₀S₂ (1,4-Butanedithiol)