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	-954.962597
Energy at 298.15K	-954.973150
HF Energy	-954.962597
Nuclear repulsion energy	334.237299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3050	2951	0.00
2	A_g	3014	2916	0.00
3	A_g	2673	2586	0.00
4	A_g	1495	1446	0.00
5	A_g	1491	1442	0.00
6	A_g	1394	1349	0.00
7	A_g	1277	1236	0.00
8	A_g	1100	1064	0.00
9	A_g	1044	1010	0.00
10	A_g	849	821	0.00
11	A_g	747	723	0.00
12	A_g	333	323	0.00
13	A_g	204	197	0.00
14	A_u	3101	3001	29.63
15	A_u	3058	2958	16.66
16	A_u	1321	1278	0.69
17	A_u	1107	1071	3.07
18	A_u	896	867	1.91
19	A_u	743	719	3.72
20	A_u	176	170	20.18
21	A_u	98	95	9.14
22	A_u	52	51	5.75
23	B_g	3098	2997	0.00
24	B_g	3038	2939	0.00
25	B_g	1337	1294	0.00
26	B_g	1257	1216	0.00
27	B_g	1042	1008	0.00
28	B_g	783	757	0.00
29	B_g	172	167	0.00
30	B_g	128	123	0.00
31	B_u	3052	2953	55.56
32	B_u	3021	2923	18.25
33	B_u	2673	2586	7.15
34	B_u	1513	1464	6.79
35	B_u	1487	1439	3.32
36	B_u	1349	1305	28.82
37	B_u	1237	1197	27.98
38	B_u	1042	1008	0.90
39	B_u	879	850	1.68
40	B_u	714	691	5.82
41	B_u	386	373	4.49
42	B_u	100	97	3.16

Atom	x (Å)	y (Å)	z (Å)
S1	1.472	3.113	0.000
S2	-1.472	-3.113	0.000
C3	1.472	1.276	0.000
C4	-1.472	-1.276	0.000
C5	0.033	0.765	0.000
C6	-0.033	-0.765	0.000
H7	2.806	3.282	0.000
H8	-2.806	-3.282	0.000
H9	-0.489	1.156	0.877
H10	-0.489	1.156	-0.877
H11	0.489	-1.156	0.877
H12	0.489	-1.156	-0.877
H13	-1.999	-0.919	-0.884
H14	-1.999	-0.919	0.884
H15	1.999	0.919	-0.884
H16	1.999	0.919	0.884

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8874	1.8376	5.2848	2.7538	4.1604	1.3449	7.6947	2.9061	2.9061	4.4678	4.4678	5.3934	5.3934	2.4231	2.4231
S2	6.8874		5.2848	1.8376	4.1604	2.7538	7.6947	1.3449	4.4678	4.4678	2.9061	2.9061	2.4231	2.4231	5.3934	5.3934
C3	1.8376	5.2848		3.8956	1.5269	2.5358	2.4099	6.2513	2.1514	2.1514	2.7655	2.7655	4.2006	4.2006	1.0889	1.0889
C4	5.2848	1.8376	3.8956		2.5358	1.5269	6.2513	2.4099	2.7655	2.7655	2.1514	2.1514	1.0889	1.0889	4.2006	4.2006
C5	2.7538	4.1604	1.5269	2.5358		1.5324	3.7453	4.9443	1.0926	1.0926	2.1608	2.1608	2.7834	2.7834	2.1609	2.1609
C6	4.1604	2.7538	2.5358	1.5269	1.5324		4.9443	3.7453	2.1608	2.1608	1.0926	1.0926	2.1609	2.1609	2.7834	2.7834
H7	1.3449	7.6947	2.4099	6.2513	3.7453	4.9443		8.6370	4.0185	4.0185	5.0832	5.0832	6.4439	6.4439	2.6491	2.6491
H8	7.6947	1.3449	6.2513	2.4099	4.9443	3.7453	8.6370		5.0832	5.0832	4.0185	4.0185	2.6491	2.6491	6.4439	6.4439
H9	2.9061	4.4678	2.1514	2.7655	1.0926	2.1608	4.0185	5.0832		1.7543	2.5099	3.0622	3.1127	2.5664	3.0569	2.4985
H10	2.9061	4.4678	2.1514	2.7655	1.0926	2.1608	4.0185	5.0832	1.7543		3.0622	2.5099	2.5664	3.1127	2.4985	3.0569
H11	4.4678	2.9061	2.7655	2.1514	2.1608	1.0926	5.0832	4.0185	2.5099	3.0622		1.7543	3.0569	2.4985	3.1127	2.5664
H12	4.4678	2.9061	2.7655	2.1514	2.1608	1.0926	5.0832	4.0185	3.0622	2.5099	1.7543		2.4985	3.0569	2.5664	3.1127
H13	5.3934	2.4231	4.2006	1.0889	2.7834	2.1609	6.4439	2.6491	3.1127	2.5664	3.0569	2.4985		1.7684	4.3998	4.7419
H14	5.3934	2.4231	4.2006	1.0889	2.7834	2.1609	6.4439	2.6491	2.5664	3.1127	2.4985	3.0569	1.7684		4.7419	4.3998
H15	2.4231	5.3934	1.0889	4.2006	2.1609	2.7834	2.6491	6.4439	3.0569	2.4985	3.1127	2.5664	4.3998	4.7419		1.7684
H16	2.4231	5.3934	1.0889	4.2006	2.1609	2.7834	2.6491	6.4439	2.4985	3.0569	2.5664	3.1127	4.7419	4.3998	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.515	S1	C3	H15	109.086
S1	C3	H16	109.086	S2	C4	C6	109.515
S2	C4	H13	109.086	S2	C4	H14	109.086
C3	S1	H7	97.229	C3	C5	C6	111.971
C3	C5	H9	109.304	C3	C5	H10	109.304
C4	S2	H8	97.229	C4	C6	C5	111.971
C4	C6	H11	109.304	C4	C6	H12	109.304
C5	C3	H15	110.270	C5	C3	H16	110.270
C5	C6	H11	109.665	C5	C6	H12	109.665
C6	C4	H13	110.270	C6	C4	H14	110.270
C6	C5	H9	109.665	C6	C5	H10	109.665
H9	C5	H10	106.793	H11	C6	H12	106.793
H13	C4	H14	108.584	H15	C3	H16	108.584

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

using model chemistry: B3LYPultrafine/aug-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	-0.259
2	S	-0.259
3	C	-0.387
4	C	-0.387
5	C	-0.120
6	C	-0.120
7	H	0.016
8	H	0.016
9	H	0.198
10	H	0.198
11	H	0.198
12	H	0.198
13	H	0.178
14	H	0.178
15	H	0.178
16	H	0.178

	x	y	z
x	13.869	2.704	0.000
y	2.704	17.949	0.000
z	0.000	0.000	11.872

<r²>	537.335
(<r²>)^1/2	23.180

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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