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	-914.967458
Energy at 298.15K	-914.975707
Nuclear repulsion energy	265.443811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3002	2961	50.37
2	A₁	2987	2946	0.77
3	A₁	2633	2597	9.46
4	A₁	1468	1448	2.60
5	A₁	1455	1435	0.01
6	A₁	1260	1243	35.10
7	A₁	1075	1060	2.35
8	A₁	827	816	0.86
9	A₁	769	759	1.22
10	A₁	289	285	0.38
11	A₁	123	121	0.19
12	A₂	3050	3008	0.00
13	A₂	1294	1276	0.00
14	A₂	1083	1068	0.00
15	A₂	817	806	0.00
16	A₂	170	167	0.00
17	A₂	86	85	0.00
18	B₁	3064	3022	31.27
19	B₁	3029	2987	0.00
20	B₁	1243	1226	2.52
21	B₁	993	979	4.70
22	B₁	743	733	4.94
23	B₁	157	155	44.35
24	B₁	100	99	0.11
25	B₂	2994	2953	2.76
26	B₂	2633	2597	21.04
27	B₂	1448	1428	2.93
28	B₂	1340	1321	21.09
29	B₂	1201	1184	16.77
30	B₂	1044	1030	0.06
31	B₂	869	857	0.01
32	B₂	688	679	3.88
33	B₂	319	314	8.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.162
C2	0.000	1.263	-0.706
C3	0.000	-1.263	-0.706
H4	0.888	0.000	0.819
H5	-0.888	0.000	0.819
S6	0.000	2.751	0.390
S7	0.000	-2.751	0.390
H8	0.000	3.673	-0.607
H9	0.000	-3.673	-0.607
H10	0.895	1.286	-1.349
H11	-0.895	1.286	-1.349
H12	-0.895	-1.286	-1.349
H13	0.895	-1.286	-1.349

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5326	1.5326	1.1043	1.1043	2.7601	2.7601	3.7523	3.7523	2.1769	2.1769	2.1769	2.1769
C2	1.5326		2.5265	2.1698	2.1698	1.8474	4.1608	2.4115	4.9370	1.1026	1.1026	2.7775	2.7775
C3	1.5326	2.5265		2.1698	2.1698	4.1608	1.8474	4.9370	2.4115	2.7775	2.7775	1.1026	1.1026
H4	1.1043	2.1698	2.1698		1.7759	2.9221	2.9221	4.0384	4.0384	2.5206	3.0875	3.0875	2.5206
H5	1.1043	2.1698	2.1698	1.7759		2.9221	2.9221	4.0384	4.0384	3.0875	2.5206	2.5206	3.0875
S6	2.7601	1.8474	4.1608	2.9221	2.9221		5.5014	1.3577	6.5003	2.4434	2.4434	4.4857	4.4857
S7	2.7601	4.1608	1.8474	2.9221	2.9221	5.5014		6.5003	1.3577	4.4857	4.4857	2.4434	2.4434
H8	3.7523	2.4115	4.9370	4.0384	4.0384	1.3577	6.5003		7.3454	2.6549	2.6549	5.0934	5.0934
H9	3.7523	4.9370	2.4115	4.0384	4.0384	6.5003	1.3577	7.3454		5.0934	5.0934	2.6549	2.6549
H10	2.1769	1.1026	2.7775	2.5206	3.0875	2.4434	4.4857	2.6549	5.0934		1.7902	3.1339	2.5722
H11	2.1769	1.1026	2.7775	3.0875	2.5206	2.4434	4.4857	2.6549	5.0934	1.7902		2.5722	3.1339
H12	2.1769	2.7775	1.1026	3.0875	2.5206	4.4857	2.4434	5.0934	2.6549	3.1339	2.5722		1.7902
H13	2.1769	2.7775	1.1026	2.5206	3.0875	4.4857	2.4434	5.0934	2.6549	2.5722	3.1339	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.141	C1	C2	H10	110.335
C1	C2	H11	110.335	C1	C3	S7	109.141
C1	C3	H12	110.335	C1	C3	H13	110.335
C2	C1	C3	111.029	C2	C1	H4	109.673
C2	C1	H5	109.673	C2	S6	H8	96.401
C3	C1	H4	109.673	C3	C1	H5	109.673
C3	S7	H9	96.401	H4	C1	H5	107.033
S6	C2	H10	109.232	S6	C2	H11	109.232
S7	C3	H12	109.232	S7	C3	H13	109.232
H10	C2	H11	108.544	H12	C3	H13	108.544

All results from a given calculation for C₃H₈S₂ (1,3-Propanedithiol)

using model chemistry: PBEPBE/6-31G**

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	C	-0.229
2	C	-0.375
3	C	-0.375
4	H	0.154
5	H	0.154
6	S	-0.050
7	S	-0.050
8	H	0.074
9	H	0.074
10	H	0.155
11	H	0.155
12	H	0.155
13	H	0.155

<r²>	349.641
(<r²>)^1/2	18.699

All results from a given calculation for C3H8S2 (1,3-Propanedithiol)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₃H₈S₂ (1,3-Propanedithiol)