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	-915.302460
Energy at 298.15K	-915.310416
Nuclear repulsion energy	258.698242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3013	2990	54.44
2	A₁	2986	2963	1.50
3	A₁	2406	2387	57.29
4	A₁	1517	1505	4.55
5	A₁	1494	1483	0.00
6	A₁	1278	1268	35.77
7	A₁	1048	1040	3.25
8	A₁	779	773	1.63
9	A₁	706	701	2.28
10	A₁	276	274	0.59
11	A₁	119	118	0.23
12	A₂	3066	3043	0.00
13	A₂	1319	1309	0.00
14	A₂	1091	1083	0.00
15	A₂	831	824	0.00
16	A₂	141	140	0.00
17	A₂	60	60	0.00
18	B₁	3080	3056	46.75
19	B₁	3025	3002	1.91
20	B₁	1266	1256	1.67
21	B₁	997	989	3.72
22	B₁	764	758	6.19
23	B₁	114	113	45.19
24	B₁	90	89	5.38
25	B₂	3006	2983	0.55
26	B₂	2405	2387	65.55
27	B₂	1487	1476	2.92
28	B₂	1358	1348	20.98
29	B₂	1231	1222	27.94
30	B₂	1022	1015	2.01
31	B₂	821	814	0.53
32	B₂	601	597	9.50
33	B₂	312	309	15.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.134
C2	0.000	1.270	-0.744
C3	0.000	-1.270	-0.744
H4	0.889	0.000	0.788
H5	-0.889	0.000	0.788
S6	0.000	2.828	0.414
S7	0.000	-2.828	0.414
H8	0.000	3.775	-0.609
H9	0.000	-3.775	-0.609
H10	0.899	1.323	-1.375
H11	-0.899	1.323	-1.375
H12	-0.899	-1.323	-1.375
H13	0.899	-1.323	-1.375

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5439	1.5439	1.1038	1.1038	2.8420	2.8420	3.8472	3.8472	2.1994	2.1994	2.1994	2.1994
C2	1.5439		2.5402	2.1794	2.1794	1.9413	4.2588	2.5083	5.0468	1.1005	1.1005	2.8162	2.8162
C3	1.5439	2.5402		2.1794	2.1794	4.2588	1.9413	5.0468	2.5083	2.8162	2.8162	1.1005	1.1005
H4	1.1038	2.1794	2.1794		1.7785	2.9881	2.9881	4.1220	4.1220	2.5358	3.1032	3.1032	2.5358
H5	1.1038	2.1794	2.1794	1.7785		2.9881	2.9881	4.1220	4.1220	3.1032	2.5358	2.5358	3.1032
S6	2.8420	1.9413	4.2588	2.9881	2.9881		5.6563	1.3939	6.6818	2.5059	2.5059	4.6089	4.6089
S7	2.8420	4.2588	1.9413	2.9881	2.9881	5.6563		6.6818	1.3939	4.6089	4.6089	2.5059	2.5059
H8	3.8472	2.5083	5.0468	4.1220	4.1220	1.3939	6.6818		7.5497	2.7222	2.7222	5.2327	5.2327
H9	3.8472	5.0468	2.5083	4.1220	4.1220	6.6818	1.3939	7.5497		5.2327	5.2327	2.7222	2.7222
H10	2.1994	1.1005	2.8162	2.5358	3.1032	2.5059	4.6089	2.7222	5.2327		1.7989	3.1990	2.6453
H11	2.1994	1.1005	2.8162	3.1032	2.5358	2.5059	4.6089	2.7222	5.2327	1.7989		2.6453	3.1990
H12	2.1994	2.8162	1.1005	3.1032	2.5358	4.6089	2.5059	5.2327	2.7222	3.1990	2.6453		1.7989
H13	2.1994	2.8162	1.1005	2.5358	3.1032	4.6089	2.5059	5.2327	2.7222	2.6453	3.1990	1.7989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.733	C1	C2	H10	111.451
C1	C2	H11	111.451	C1	C3	S7	108.733
C1	C3	H12	111.451	C1	C3	H13	111.451
C2	C1	C3	110.708	C2	C1	H4	109.682
C2	C1	H5	109.682	C2	S6	H8	96.157
C3	C1	H4	109.682	C3	C1	H5	109.682
C3	S7	H9	96.157	H4	C1	H5	107.341
S6	C2	H10	107.711	S6	C2	H11	107.711
S7	C3	H12	107.711	S7	C3	H13	107.711
H10	C2	H11	109.635	H12	C3	H13	109.635

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

using model chemistry: BLYP/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	-0.193
2	C	-0.420
3	C	-0.420
4	H	0.156
5	H	0.156
6	S	0.002
7	S	0.002
8	H	0.041
9	H	0.041
10	H	0.158
11	H	0.158
12	H	0.158
13	H	0.158

<r²>	367.698
(<r²>)^1/2	19.175

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

using model chemistry: BLYP/6-31G

States and conformations

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