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	-954.489720
Energy at 298.15K	-954.500393
HF Energy	-954.489720
Nuclear repulsion energy	336.455238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3066	2947	0.00
2	A_g	3032	2914	0.00
3	A_g	2714	2608	0.00
4	A_g	1487	1429	0.00
5	A_g	1484	1426	0.00
6	A_g	1400	1345	0.00
7	A_g	1273	1223	0.00
8	A_g	1119	1076	0.00
9	A_g	1073	1031	0.00
10	A_g	857	824	0.00
11	A_g	781	750	0.00
12	A_g	335	322	0.00
13	A_g	205	197	0.00
14	A_u	3123	3001	34.76
15	A_u	3082	2962	12.97
16	A_u	1318	1267	1.08
17	A_u	1104	1061	3.62
18	A_u	893	858	1.61
19	A_u	744	715	4.55
20	A_u	195	188	30.24
21	A_u	104	99	7.07
22	A_u	53	51	5.19
23	B_g	3119	2998	0.00
24	B_g	3062	2943	0.00
25	B_g	1332	1280	0.00
26	B_g	1255	1206	0.00
27	B_g	1041	1001	0.00
28	B_g	781	750	0.00
29	B_g	193	185	0.00
30	B_g	133	128	0.00
31	B_u	3068	2949	58.06
32	B_u	3040	2922	15.64
33	B_u	2714	2608	7.07
34	B_u	1505	1446	7.75
35	B_u	1480	1423	3.52
36	B_u	1346	1294	30.97
37	B_u	1229	1181	19.38
38	B_u	1066	1025	0.21
39	B_u	890	856	1.86
40	B_u	744	715	3.66
41	B_u	389	373	4.03
42	B_u	100	96	3.28

Atom	x (Å)	y (Å)	z (Å)
S1	1.445	2.771	0.000
S2	-1.445	-2.771	0.000
C3	1.445	1.279	0.000
C4	-1.445	-1.279	0.000
C5	0.003	0.763	0.000
C6	-0.003	-0.763	0.000
H7	2.477	3.039	0.000
H8	-2.477	-3.039	0.000
H9	-0.508	1.121	0.897
H10	-0.508	1.121	-0.897
H11	0.508	-1.121	0.897
H12	0.508	-1.121	-0.897
H13	-1.960	-0.919	-0.879
H14	-1.960	-0.919	0.879
H15	1.960	0.919	-0.879
H16	1.960	0.919	0.879

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.2500	1.4913	4.9759	2.4721	3.8191	1.0657	7.0096	2.7094	2.7094	4.1019	4.1019	5.0972	5.0972	2.1130	2.1130
S2	6.2500		4.9759	1.4913	3.8191	2.4721	7.0096	1.0657	4.1019	4.1019	2.7094	2.7094	2.1130	2.1130	5.0972	5.0972
C3	1.4913	4.9759		3.8606	1.5324	2.5038	2.0395	5.8336	2.1549	2.1549	2.7283	2.7283	4.1473	4.1473	1.0800	1.0800
C4	4.9759	1.4913	3.8606		2.5038	1.5324	5.8336	2.0395	2.7283	2.7283	2.1549	2.1549	1.0800	1.0800	4.1473	4.1473
C5	2.4721	3.8191	1.5324	2.5038		1.5266	3.3616	4.5391	1.0918	1.0918	2.1467	2.1467	2.7301	2.7301	2.1510	2.1510
C6	3.8191	2.4721	2.5038	1.5324	1.5266		4.5391	3.3616	2.1467	2.1467	1.0918	1.0918	2.1510	2.1510	2.7301	2.7301
H7	1.0657	7.0096	2.0395	5.8336	3.3616	4.5391		7.8407	3.6593	3.6593	4.6886	4.6886	6.0101	6.0101	2.3522	2.3522
H8	7.0096	1.0657	5.8336	2.0395	4.5391	3.3616	7.8407		4.6886	4.6886	3.6593	3.6593	2.3522	2.3522	6.0101	6.0101
H9	2.7094	4.1019	2.1549	2.7283	1.0918	2.1467	3.6593	4.6886		1.7933	2.4606	3.0447	3.0694	2.5039	3.0464	2.4756
H10	2.7094	4.1019	2.1549	2.7283	1.0918	2.1467	3.6593	4.6886	1.7933		3.0447	2.4606	2.5039	3.0694	2.4756	3.0464
H11	4.1019	2.7094	2.7283	2.1549	2.1467	1.0918	4.6886	3.6593	2.4606	3.0447		1.7933	3.0464	2.4756	3.0694	2.5039
H12	4.1019	2.7094	2.7283	2.1549	2.1467	1.0918	4.6886	3.6593	3.0447	2.4606	1.7933		2.4756	3.0464	2.5039	3.0694
H13	5.0972	2.1130	4.1473	1.0800	2.7301	2.1510	6.0101	2.3522	3.0694	2.5039	3.0464	2.4756		1.7576	4.3291	4.6722
H14	5.0972	2.1130	4.1473	1.0800	2.7301	2.1510	6.0101	2.3522	2.5039	3.0694	2.4756	3.0464	1.7576		4.6722	4.3291
H15	2.1130	5.0972	1.0800	4.1473	2.1510	2.7301	2.3522	6.0101	3.0464	2.4756	3.0694	2.5039	4.3291	4.6722		1.7576
H16	2.1130	5.0972	1.0800	4.1473	2.1510	2.7301	2.3522	6.0101	2.4756	3.0464	2.5039	3.0694	4.6722	4.3291	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.681	S1	C3	H15	109.483
S1	C3	H16	109.483	S2	C4	C6	109.681
S2	C4	H13	109.483	S2	C4	H14	109.483
C3	S1	H7	104.574	C3	C5	C6	109.874
C3	C5	H9	109.256	C3	C5	H10	109.256
C4	S2	H8	104.574	C4	C6	C5	109.874
C4	C6	H11	109.256	C4	C6	H12	109.256
C5	C3	H15	109.634	C5	C3	H16	109.634
C5	C6	H11	109.012	C5	C6	H12	109.012
C6	C4	H13	109.634	C6	C4	H14	109.634
C6	C5	H9	109.012	C6	C5	H10	109.012
H9	C5	H10	110.420	H11	C6	H12	110.420
H13	C4	H14	108.910	H15	C3	H16	108.910

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	S	-0.180
2	S	-0.180
3	C	-0.165
4	C	-0.165
5	C	-0.179
6	C	-0.179
7	H	0.095
8	H	0.095
9	H	0.104
10	H	0.104
11	H	0.104
12	H	0.104
13	H	0.111
14	H	0.111
15	H	0.111
16	H	0.111

	x	y	z
x	12.683	2.644	0.000
y	2.644	16.364	0.000
z	0.000	0.000	9.462

<r²>	528.705
(<r²>)^1/2	22.994

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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