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	-941.805166
Energy at 298.15K	-941.816109
Nuclear repulsion energy	334.756549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3605	2944	0.00
2	A_g	3584	2926	0.00
3	A_g	3274	2674	0.00
4	A_g	1844	1506	0.00
5	A_g	1825	1490	0.00
6	A_g	1734	1416	0.00
7	A_g	1566	1279	0.00
8	A_g	1323	1080	0.00
9	A_g	1254	1024	0.00
10	A_g	1106	903	0.00
11	A_g	1005	820	0.00
12	A_g	382	312	0.00
13	A_g	237	194	0.00
14	A_u	3730	3045	9.85
15	A_u	3700	3021	8.11
16	A_u	1561	1274	0.05
17	A_u	1329	1085	0.35
18	A_u	1057	863	0.11
19	A_u	848	692	2.77
20	A_u	209	171	21.06
21	A_u	113	92	6.43
22	A_u	58	48	1.51
23	B_g	3718	3036	0.00
24	B_g	3700	3021	0.00
25	B_g	1571	1282	0.00
26	B_g	1504	1228	0.00
27	B_g	1250	1020	0.00
28	B_g	911	744	0.00
29	B_g	202	165	0.00
30	B_g	145	119	0.00
31	B_u	3608	2946	6.67
32	B_u	3584	2926	5.69
33	B_u	3274	2674	32.80
34	B_u	1849	1510	1.08
35	B_u	1834	1497	1.34
36	B_u	1660	1356	16.15
37	B_u	1485	1213	49.51
38	B_u	1264	1032	7.35
39	B_u	1153	941	9.26
40	B_u	950	776	2.23
41	B_u	452	369	2.35
42	B_u	115	94	1.45

Atom	x (Å)	y (Å)	z (Å)
S1	1.466	3.122	0.000
S2	-1.466	-3.122	0.000
C3	1.466	1.316	0.000
C4	-1.466	-1.316	0.000
C5	0.019	0.773	0.000
C6	-0.019	-0.773	0.000
H7	2.791	3.245	0.000
H8	-2.791	-3.245	0.000
H9	-0.507	1.147	0.876
H10	-0.507	1.147	-0.876
H11	0.507	-1.147	0.876
H12	0.507	-1.147	-0.876
H13	-1.989	-0.935	-0.876
H14	-1.989	-0.935	0.876
H15	1.989	0.935	-0.876
H16	1.989	0.935	0.876

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8982	1.8060	5.3190	2.7590	4.1683	1.3305	7.6589	2.9262	2.9262	4.4619	4.4619	5.4001	5.4001	2.4134	2.4134
S2	6.8982		5.3190	1.8060	4.1683	2.7590	7.6589	1.3305	4.4619	4.4619	2.9262	2.9262	2.4134	2.4134	5.4001	5.4001
C3	1.8060	5.3190		3.9399	1.5450	2.5630	2.3401	6.2388	2.1654	2.1654	2.7842	2.7842	4.2152	4.2152	1.0892	1.0892
C4	5.3190	1.8060	3.9399		2.5630	1.5450	6.2388	2.3401	2.7842	2.7842	2.1654	2.1654	1.0892	1.0892	4.2152	4.2152
C5	2.7590	4.1683	1.5450	2.5630		1.5457	3.7138	4.9030	1.0885	1.0885	2.1654	2.1654	2.7778	2.7778	2.1613	2.1613
C6	4.1683	2.7590	2.5630	1.5450	1.5457		4.9030	3.7138	2.1654	2.1654	1.0885	1.0885	2.1613	2.1613	2.7778	2.7778
H7	1.3305	7.6589	2.3401	6.2388	3.7138	4.9030		8.5600	4.0059	4.0059	5.0269	5.0269	6.4095	6.4095	2.5976	2.5976
H8	7.6589	1.3305	6.2388	2.3401	4.9030	3.7138	8.5600		5.0269	5.0269	4.0059	4.0059	2.5976	2.5976	6.4095	6.4095
H9	2.9262	4.4619	2.1654	2.7842	1.0885	2.1654	4.0059	5.0269		1.7524	2.5075	3.0591	3.0981	2.5549	3.0568	2.5047
H10	2.9262	4.4619	2.1654	2.7842	1.0885	2.1654	4.0059	5.0269	1.7524		3.0591	2.5075	2.5549	3.0981	2.5047	3.0568
H11	4.4619	2.9262	2.7842	2.1654	2.1654	1.0885	5.0269	4.0059	2.5075	3.0591		1.7524	3.0568	2.5047	3.0981	2.5549
H12	4.4619	2.9262	2.7842	2.1654	2.1654	1.0885	5.0269	4.0059	3.0591	2.5075	1.7524		2.5047	3.0568	2.5549	3.0981
H13	5.4001	2.4134	4.2152	1.0892	2.7778	2.1613	6.4095	2.5976	3.0981	2.5549	3.0568	2.5047		1.7524	4.3948	4.7313
H14	5.4001	2.4134	4.2152	1.0892	2.7778	2.1613	6.4095	2.5976	2.5549	3.0981	2.5047	3.0568	1.7524		4.7313	4.3948
H15	2.4134	5.4001	1.0892	4.2152	2.1613	2.7778	2.5976	6.4095	3.0568	2.5047	3.0981	2.5549	4.3948	4.7313		1.7524
H16	2.4134	5.4001	1.0892	4.2152	2.1613	2.7778	2.5976	6.4095	2.5047	3.0568	2.5549	3.0981	4.7313	4.3948	1.7524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	110.599	S1	C3	H15	110.482
S1	C3	H16	110.482	S2	C4	C6	110.599
S2	C4	H13	110.482	S2	C4	H14	110.482
C3	S1	H7	95.307	C3	C5	C6	112.044
C3	C5	H9	109.392	C3	C5	H10	109.392
C4	S2	H8	95.307	C4	C6	C5	112.044
C4	C6	H11	109.392	C4	C6	H12	109.392
C5	C3	H15	109.040	C5	C3	H16	109.040
C5	C6	H11	109.343	C5	C6	H12	109.343
C6	C4	H13	109.040	C6	C4	H14	109.040
C6	C5	H9	109.343	C6	C5	H10	109.343
H9	C5	H10	107.205	H11	C6	H12	107.205
H13	C4	H14	107.115	H15	C3	H16	107.115

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

using model chemistry: HF/STO-3G

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	0.106
2	S	0.106
3	C	-0.187
4	C	-0.187
5	C	-0.098
6	C	-0.098
7	H	-0.043
8	H	-0.043
9	H	0.055
10	H	0.055
11	H	0.055
12	H	0.055
13	H	0.056
14	H	0.056
15	H	0.056
16	H	0.056

	x	y	z
x	5.716	1.437	0.000
y	1.437	6.963	0.000
z	0.000	0.000	3.206

<r²>	533.755
(<r²>)^1/2	23.103

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

using model chemistry: HF/STO-3G

States and conformations

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