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	-947.538926
Energy at 298.15K	-947.549796
Nuclear repulsion energy	330.805929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3264	2956	0.00
2	A_g	3216	2912	0.00
3	A_g	2624	2376	0.00
4	A_g	1656	1500	0.00
5	A_g	1642	1487	0.00
6	A_g	1523	1379	0.00
7	A_g	1416	1283	0.00
8	A_g	1154	1045	0.00
9	A_g	1082	979	0.00
10	A_g	895	810	0.00
11	A_g	760	688	0.00
12	A_g	353	320	0.00
13	A_g	218	197	0.00
14	A_u	3330	3015	25.97
15	A_u	3269	2960	16.63
16	A_u	1468	1329	1.37
17	A_u	1234	1118	0.94
18	A_u	967	876	1.52
19	A_u	809	732	6.86
20	A_u	180	163	46.49
21	A_u	110	100	28.02
22	A_u	58	53	8.80
23	B_g	3327	3013	0.00
24	B_g	3246	2940	0.00
25	B_g	1479	1339	0.00
26	B_g	1389	1258	0.00
27	B_g	1139	1032	0.00
28	B_g	847	767	0.00
29	B_g	173	157	0.00
30	B_g	142	128	0.00
31	B_u	3265	2957	41.08
32	B_u	3222	2918	15.34
33	B_u	2624	2376	69.16
34	B_u	1667	1509	11.38
35	B_u	1640	1485	10.33
36	B_u	1489	1348	61.14
37	B_u	1379	1249	43.03
38	B_u	1084	982	5.33
39	B_u	927	840	10.68
40	B_u	722	654	17.02
41	B_u	414	375	14.15
42	B_u	107	97	5.50

Atom	x (Å)	y (Å)	z (Å)
S1	1.364	3.211	0.000
S2	-1.364	-3.211	0.000
C3	1.433	1.313	0.000
C4	-1.433	-1.313	0.000
C5	0.000	0.771	0.000
C6	0.000	-0.771	0.000
H7	2.695	3.451	0.000
H8	-2.695	-3.451	0.000
H9	-0.523	1.137	0.876
H10	-0.523	1.137	-0.876
H11	0.523	-1.137	0.876
H12	0.523	-1.137	-0.876
H13	-1.965	-1.000	-0.884
H14	-1.965	-1.000	0.884
H15	1.965	1.000	-0.884
H16	1.965	1.000	0.884

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.9776	1.8993	5.3188	2.7951	4.2096	1.3527	7.8016	2.9380	2.9380	4.5142	4.5142	5.4405	5.4405	2.4562	2.4562
S2	6.9776		5.3188	1.8993	4.2096	2.7951	7.8016	1.3527	4.5142	4.5142	2.9380	2.9380	2.4562	2.4562	5.4405	5.4405
C3	1.8993	5.3188		3.8868	1.5317	2.5294	2.4832	6.3039	2.1502	2.1502	2.7562	2.7562	4.2046	4.2046	1.0786	1.0786
C4	5.3188	1.8993	3.8868		2.5294	1.5317	6.3039	2.4832	2.7562	2.7562	2.1502	2.1502	1.0786	1.0786	4.2046	4.2046
C5	2.7951	4.2096	1.5317	2.5294		1.5429	3.8007	5.0096	1.0839	1.0839	2.1638	2.1638	2.7896	2.7896	2.1671	2.1671
C6	4.2096	2.7951	2.5294	1.5317	1.5429		5.0096	3.8007	2.1638	2.1638	1.0839	1.0839	2.1671	2.1671	2.7896	2.7896
H7	1.3527	7.8016	2.4832	6.3039	3.8007	5.0096		8.7580	4.0598	4.0598	5.1513	5.1513	6.5050	6.5050	2.7063	2.7063
H8	7.8016	1.3527	6.3039	2.4832	5.0096	3.8007	8.7580		5.1513	5.1513	4.0598	4.0598	2.7063	2.7063	6.5050	6.5050
H9	2.9380	4.5142	2.1502	2.7562	1.0839	2.1638	4.0598	5.1513		1.7529	2.5021	3.0550	3.1217	2.5779	3.0511	2.4919
H10	2.9380	4.5142	2.1502	2.7562	1.0839	2.1638	4.0598	5.1513	1.7529		3.0550	2.5021	2.5779	3.1217	2.4919	3.0511
H11	4.5142	2.9380	2.7562	2.1502	2.1638	1.0839	5.1513	4.0598	2.5021	3.0550		1.7529	3.0511	2.4919	3.1217	2.5779
H12	4.5142	2.9380	2.7562	2.1502	2.1638	1.0839	5.1513	4.0598	3.0550	2.5021	1.7529		2.4919	3.0511	2.5779	3.1217
H13	5.4405	2.4562	4.2046	1.0786	2.7896	2.1671	6.5050	2.7063	3.1217	2.5779	3.0511	2.4919		1.7683	4.4102	4.7515
H14	5.4405	2.4562	4.2046	1.0786	2.7896	2.1671	6.5050	2.7063	2.5779	3.1217	2.4919	3.0511	1.7683		4.7515	4.4102
H15	2.4562	5.4405	1.0786	4.2046	2.1671	2.7896	2.7063	6.5050	3.0511	2.4919	3.1217	2.5779	4.4102	4.7515		1.7683
H16	2.4562	5.4405	1.0786	4.2046	2.1671	2.7896	2.7063	6.5050	2.4919	3.0511	2.5779	3.1217	4.7515	4.4102	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.632	S1	C3	H15	107.938
S1	C3	H16	107.938	S2	C4	C6	108.632
S2	C4	H13	107.938	S2	C4	H14	107.938
C3	S1	H7	98.153	C3	C5	C6	110.710
C3	C5	H9	109.397	C3	C5	H10	109.397
C4	S2	H8	98.153	C4	C6	C5	110.710
C4	C6	H11	109.397	C4	C6	H12	109.397
C5	C3	H15	111.053	C5	C3	H16	111.053
C5	C6	H11	109.684	C5	C6	H12	109.684
C6	C4	H13	111.053	C6	C4	H14	111.053
C6	C5	H9	109.684	C6	C5	H10	109.684
H9	C5	H10	107.919	H11	C6	H12	107.919
H13	C4	H14	110.110	H15	C3	H16	110.110

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

using model chemistry: HF/3-21G

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	S	0.021	-0.390	-0.409
2	S	0.021	-0.390	-0.421
3	C	-0.648	-0.047	-0.232
4	C	-0.648	-0.047	-0.166
5	C	-0.414	0.029	-0.097
6	C	-0.414	0.029	-0.093
7	H	0.068	0.214	0.236
8	H	0.068	0.214	0.236
9	H	0.234	0.044	0.108
10	H	0.234	0.044	0.108
11	H	0.234	0.044	0.105
12	H	0.234	0.044	0.105
13	H	0.252	0.053	0.119
14	H	0.252	0.053	0.119
15	H	0.252	0.053	0.141
16	H	0.252	0.053	0.141

	x	y	z
x	10.328	2.534	0.000
y	2.534	14.361	0.000
z	0.000	0.000	6.760

<r²>	548.510
(<r²>)^1/2	23.420

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

using model chemistry: HF/3-21G

States and conformations

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