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	-954.839869
Energy at 298.15K	-954.850553
Nuclear repulsion energy	334.886178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3076	2948	0.00
2	A_g	3050	2923	0.00
3	A_g	2720	2606	0.00
4	A_g	1474	1413	0.00
5	A_g	1471	1409	0.00
6	A_g	1401	1343	0.00
7	A_g	1261	1209	0.00
8	A_g	1125	1078	0.00
9	A_g	1083	1038	0.00
10	A_g	866	830	0.00
11	A_g	781	748	0.00
12	A_g	337	323	0.00
13	A_g	207	199	0.00
14	A_u	3142	3011	41.85
15	A_u	3106	2977	11.75
16	A_u	1312	1258	1.23
17	A_u	1097	1051	3.44
18	A_u	889	852	1.85
19	A_u	753	722	4.75
20	A_u	197	189	35.50
21	A_u	105	100	9.12
22	A_u	52	50	4.75
23	B_g	3138	3008	0.00
24	B_g	3088	2959	0.00
25	B_g	1326	1271	0.00
26	B_g	1249	1197	0.00
27	B_g	1033	990	0.00
28	B_g	783	750	0.00
29	B_g	193	185	0.00
30	B_g	137	131	0.00
31	B_u	3078	2950	59.54
32	B_u	3055	2928	17.12
33	B_u	2719	2606	13.21
34	B_u	1488	1426	4.63
35	B_u	1468	1406	2.21
36	B_u	1339	1283	33.15
37	B_u	1217	1166	25.68
38	B_u	1075	1030	0.01
39	B_u	897	860	2.66
40	B_u	743	712	4.39
41	B_u	391	374	4.68
42	B_u	101	97	3.18

Atom	x (Å)	y (Å)	z (Å)
S1	1.319	3.168	0.000
S2	-1.319	-3.168	0.000
C3	1.408	1.338	0.000
C4	-1.408	-1.338	0.000
C5	0.000	0.763	0.000
C6	0.000	-0.763	0.000
H7	2.653	3.393	0.000
H8	-2.653	-3.393	0.000
H9	-0.545	1.136	0.883
H10	-0.545	1.136	-0.883
H11	0.545	-1.136	0.883
H12	0.545	-1.136	-0.883
H13	-1.959	-1.004	-0.891
H14	-1.959	-1.004	0.891
H15	1.959	1.004	-0.891
H16	1.959	1.004	0.891

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8635	1.8326	5.2671	2.7430	4.1465	1.3531	7.6700	2.8958	2.8958	4.4612	4.4612	5.3803	5.3803	2.4266	2.4266
S2	6.8635		5.2671	1.8326	4.1465	2.7430	7.6700	1.3531	4.4612	4.4612	2.8958	2.8958	2.4266	2.4266	5.3803	5.3803
C3	1.8326	5.2671		3.8851	1.5213	2.5293	2.4029	6.2353	2.1535	2.1535	2.7647	2.7647	4.1977	4.1977	1.0997	1.0997
C4	5.2671	1.8326	3.8851		2.5293	1.5213	6.2353	2.4029	2.7647	2.7647	2.1535	2.1535	1.0997	1.0997	4.1977	4.1977
C5	2.7430	4.1465	1.5213	2.5293		1.5260	3.7359	4.9309	1.1028	1.1028	2.1638	2.1638	2.7849	2.7849	2.1659	2.1659
C6	4.1465	2.7430	2.5293	1.5213	1.5260		4.9309	3.7359	2.1638	2.1638	1.1028	1.1028	2.1659	2.1659	2.7849	2.7849
H7	1.3531	7.6700	2.4029	6.2353	3.7359	4.9309		8.6147	4.0131	4.0131	5.0730	5.0730	6.4346	6.4346	2.6428	2.6428
H8	7.6700	1.3531	6.2353	2.4029	4.9309	3.7359	8.6147		5.0730	5.0730	4.0131	4.0131	2.6428	2.6428	6.4346	6.4346
H9	2.8958	4.4612	2.1535	2.7647	1.1028	2.1638	4.0131	5.0730		1.7663	2.5196	3.0770	3.1189	2.5648	3.0722	2.5078
H10	2.8958	4.4612	2.1535	2.7647	1.1028	2.1638	4.0131	5.0730	1.7663		3.0770	2.5196	2.5648	3.1189	2.5078	3.0722
H11	4.4612	2.8958	2.7647	2.1535	2.1638	1.1028	5.0730	4.0131	2.5196	3.0770		1.7663	3.0722	2.5078	3.1189	2.5648
H12	4.4612	2.8958	2.7647	2.1535	2.1638	1.1028	5.0730	4.0131	3.0770	2.5196	1.7663		2.5078	3.0722	2.5648	3.1189
H13	5.3803	2.4266	4.1977	1.0997	2.7849	2.1659	6.4346	2.6428	3.1189	2.5648	3.0722	2.5078		1.7829	4.4030	4.7503
H14	5.3803	2.4266	4.1977	1.0997	2.7849	2.1659	6.4346	2.6428	2.5648	3.1189	2.5078	3.0722	1.7829		4.7503	4.4030
H15	2.4266	5.3803	1.0997	4.1977	2.1659	2.7849	2.6428	6.4346	3.0722	2.5078	3.1189	2.5648	4.4030	4.7503		1.7829
H16	2.4266	5.3803	1.0997	4.1977	2.1659	2.7849	2.6428	6.4346	2.5078	3.0722	2.5648	3.1189	4.7503	4.4030	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.393	S1	C3	H15	109.125
S1	C3	H16	109.125	S2	C4	C6	109.393
S2	C4	H13	109.125	S2	C4	H14	109.125
C3	S1	H7	96.768	C3	C5	C6	112.202
C3	C5	H9	109.271	C3	C5	H10	109.271
C4	S2	H8	96.768	C4	C6	C5	112.202
C4	C6	H11	109.271	C4	C6	H12	109.271
C5	C3	H15	110.425	C5	C3	H16	110.425
C5	C6	H11	109.752	C5	C6	H12	109.752
C6	C4	H13	110.425	C6	C4	H14	110.425
C6	C5	H9	109.752	C6	C5	H10	109.752
H9	C5	H10	106.421	H11	C6	H12	106.421
H13	C4	H14	108.317	H15	C3	H16	108.317

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.115
2	S	-0.115
3	C	-0.164
4	C	-0.164
5	C	-0.071
6	C	-0.071
7	H	0.091
8	H	0.091
9	H	0.053
10	H	0.053
11	H	0.053
12	H	0.053
13	H	0.076
14	H	0.076
15	H	0.076
16	H	0.076

<r²>	532.524
(<r²>)^1/2	23.076

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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