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	-954.823089
Energy at 298.15K	-954.833795
Nuclear repulsion energy	336.011024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3081	2942	0.00
2	A_g	3051	2913	0.00
3	A_g	2732	2608	0.00
4	A_g	1491	1423	0.00
5	A_g	1488	1421	0.00
6	A_g	1402	1338	0.00
7	A_g	1276	1218	0.00
8	A_g	1119	1069	0.00
9	A_g	1073	1024	0.00
10	A_g	863	824	0.00
11	A_g	785	750	0.00
12	A_g	335	320	0.00
13	A_g	205	195	0.00
14	A_u	3145	3003	32.66
15	A_u	3108	2967	10.76
16	A_u	1322	1262	1.14
17	A_u	1104	1054	3.08
18	A_u	893	852	1.63
19	A_u	743	710	4.44
20	A_u	211	202	36.07
21	A_u	107	102	6.87
22	A_u	53	51	5.37
23	B_g	3142	2999	0.00
24	B_g	3089	2949	0.00
25	B_g	1334	1274	0.00
26	B_g	1258	1201	0.00
27	B_g	1044	996	0.00
28	B_g	780	745	0.00
29	B_g	208	199	0.00
30	B_g	135	129	0.00
31	B_u	3083	2944	53.69
32	B_u	3059	2920	13.23
33	B_u	2732	2608	9.20
34	B_u	1509	1440	4.39
35	B_u	1484	1417	3.46
36	B_u	1349	1288	34.50
37	B_u	1228	1173	28.40
38	B_u	1066	1018	0.18
39	B_u	897	856	2.31
40	B_u	748	714	4.25
41	B_u	388	370	4.37
42	B_u	99	95	3.53

Atom	x (Å)	y (Å)	z (Å)
S1	1.475	3.086	0.000
S2	-1.475	-3.086	0.000
C3	1.475	1.263	0.000
C4	-1.475	-1.263	0.000
C5	0.036	0.763	0.000
C6	-0.036	-0.763	0.000
H7	2.806	3.252	0.000
H8	-2.806	-3.252	0.000
H9	-0.486	1.159	0.878
H10	-0.486	1.159	-0.878
H11	0.486	-1.159	0.878
H12	0.486	-1.159	-0.878
H13	-2.002	-0.904	-0.887
H14	-2.002	-0.904	0.887
H15	2.002	0.904	-0.887
H16	2.002	0.904	0.887

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8404	1.8228	5.2549	2.7325	4.1346	1.3418	7.6486	2.8860	2.8860	4.4459	4.4459	5.3657	5.3657	2.4137	2.4137
S2	6.8404		5.2549	1.8228	4.1346	2.7325	7.6486	1.3418	4.4459	4.4459	2.8860	2.8860	2.4137	2.4137	5.3657	5.3657
C3	1.8228	5.2549		3.8836	1.5230	2.5273	2.3937	6.2223	2.1507	2.1507	2.7595	2.7595	4.1916	4.1916	1.0923	1.0923
C4	5.2549	1.8228	3.8836		2.5273	1.5230	6.2223	2.3937	2.7595	2.7595	2.1507	2.1507	1.0923	1.0923	4.1916	4.1916
C5	2.7325	4.1346	1.5230	2.5273		1.5269	3.7243	4.9194	1.0958	1.0958	2.1597	2.1597	2.7781	2.7781	2.1608	2.1608
C6	4.1346	2.7325	2.5273	1.5230	1.5269		4.9194	3.7243	2.1597	2.1597	1.0958	1.0958	2.1608	2.1608	2.7781	2.7781
H7	1.3418	7.6486	2.3937	6.2223	3.7243	4.9194		8.5913	3.9989	3.9989	5.0610	5.0610	6.4169	6.4169	2.6361	2.6361
H8	7.6486	1.3418	6.2223	2.3937	4.9194	3.7243	8.5913		5.0610	5.0610	3.9989	3.9989	2.6361	2.6361	6.4169	6.4169
H9	2.8860	4.4459	2.1507	2.7595	1.0958	2.1597	3.9989	5.0610		1.7568	2.5124	3.0657	3.1093	2.5598	3.0607	2.5005
H10	2.8860	4.4459	2.1507	2.7595	1.0958	2.1597	3.9989	5.0610	1.7568		3.0657	2.5124	2.5598	3.1093	2.5005	3.0607
H11	4.4459	2.8860	2.7595	2.1507	2.1597	1.0958	5.0610	3.9989	2.5124	3.0657		1.7568	3.0607	2.5005	3.1093	2.5598
H12	4.4459	2.8860	2.7595	2.1507	2.1597	1.0958	5.0610	3.9989	3.0657	2.5124	1.7568		2.5005	3.0607	2.5598	3.1093
H13	5.3657	2.4137	4.1916	1.0923	2.7781	2.1608	6.4169	2.6361	3.1093	2.5598	3.0607	2.5005		1.7732	4.3930	4.7373
H14	5.3657	2.4137	4.1916	1.0923	2.7781	2.1608	6.4169	2.6361	2.5598	3.1093	2.5005	3.0607	1.7732		4.7373	4.3930
H15	2.4137	5.3657	1.0923	4.1916	2.1608	2.7781	2.6361	6.4169	3.0607	2.5005	3.1093	2.5598	4.3930	4.7373		1.7732
H16	2.4137	5.3657	1.0923	4.1916	2.1608	2.7781	2.6361	6.4169	2.5005	3.0607	2.5598	3.1093	4.7373	4.3930	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.187	S1	C3	H15	109.212
S1	C3	H16	109.212	S2	C4	C6	109.187
S2	C4	H13	109.212	S2	C4	H14	109.212
C3	S1	H7	97.127	C3	C5	C6	111.923
C3	C5	H9	109.336	C3	C5	H10	109.336
C4	S2	H8	97.127	C4	C6	C5	111.923
C4	C6	H11	109.336	C4	C6	H12	109.336
C5	C3	H15	110.343	C5	C3	H16	110.343
C5	C6	H11	109.767	C5	C6	H12	109.767
C6	C4	H13	110.343	C6	C4	H14	110.343
C6	C5	H9	109.767	C6	C5	H10	109.767
H9	C5	H10	106.565	H11	C6	H12	106.565
H13	C4	H14	108.519	H15	C3	H16	108.519

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.271
2	S	-0.271
3	C	-0.272
4	C	-0.272
5	C	-0.252
6	C	-0.252
7	H	0.173
8	H	0.173
9	H	0.149
10	H	0.149
11	H	0.149
12	H	0.149
13	H	0.161
14	H	0.161
15	H	0.161
16	H	0.161

	x	y	z
x	11.500	2.465	0.000
y	2.465	14.929	0.000
z	0.000	0.000	9.197

<r²>	529.751
(<r²>)^1/2	23.016

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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