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	-954.810867
Energy at 298.15K	-954.821529
Nuclear repulsion energy	335.321240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3088	2939	0.00
2	A_g	3058	2910	0.00
3	A_g	2741	2608	0.00
4	A_g	1501	1429	0.00
5	A_g	1497	1424	0.00
6	A_g	1414	1346	0.00
7	A_g	1293	1230	0.00
8	A_g	1125	1071	0.00
9	A_g	1078	1026	0.00
10	A_g	873	831	0.00
11	A_g	782	745	0.00
12	A_g	338	322	0.00
13	A_g	208	198	0.00
14	A_u	3151	2999	32.77
15	A_u	3115	2965	13.74
16	A_u	1329	1265	1.40
17	A_u	1120	1066	4.71
18	A_u	904	860	2.15
19	A_u	750	714	4.31
20	A_u	184	175	38.64
21	A_u	101	96	8.98
22	A_u	54	52	6.05
23	B_g	3148	2996	0.00
24	B_g	3096	2947	0.00
25	B_g	1344	1279	0.00
26	B_g	1263	1203	0.00
27	B_g	1056	1005	0.00
28	B_g	788	750	0.00
29	B_g	185	176	0.00
30	B_g	137	130	0.00
31	B_u	3089	2940	61.38
32	B_u	3064	2917	17.58
33	B_u	2740	2608	23.06
34	B_u	1515	1442	7.01
35	B_u	1493	1421	3.95
36	B_u	1363	1298	50.48
37	B_u	1245	1185	27.49
38	B_u	1072	1021	0.40
39	B_u	906	862	4.32
40	B_u	745	709	3.36
41	B_u	393	374	5.77
42	B_u	102	97	4.09

Atom	x (Å)	y (Å)	z (Å)
S1	1.332	3.161	0.000
S2	-1.332	-3.161	0.000
C3	1.413	1.333	0.000
C4	-1.413	-1.333	0.000
C5	0.000	0.764	0.000
C6	0.000	-0.764	0.000
H7	2.656	3.384	0.000
H8	-2.656	-3.384	0.000
H9	-0.540	1.134	0.880
H10	-0.540	1.134	-0.880
H11	0.540	-1.134	0.880
H12	0.540	-1.134	-0.880
H13	-1.955	-0.996	-0.887
H14	-1.955	-0.996	0.887
H15	1.955	0.996	-0.887
H16	1.955	0.996	0.887

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8606	1.8302	5.2659	2.7422	4.1451	1.3431	7.6641	2.8959	2.8959	4.4552	4.4552	5.3735	5.3735	2.4216	2.4216
S2	6.8606		5.2659	1.8302	4.1451	2.7422	7.6641	1.3431	4.4552	4.4552	2.8959	2.8959	2.4216	2.4216	5.3735	5.3735
C3	1.8302	5.2659		3.8847	1.5230	2.5286	2.3982	6.2292	2.1509	2.1509	2.7606	2.7606	4.1900	4.1900	1.0930	1.0930
C4	5.2659	1.8302	3.8847		2.5286	1.5230	6.2292	2.3982	2.7606	2.7606	2.1509	2.1509	1.0930	1.0930	4.1900	4.1900
C5	2.7422	4.1451	1.5230	2.5286		1.5282	3.7306	4.9253	1.0963	1.0963	2.1605	2.1605	2.7764	2.7764	2.1597	2.1597
C6	4.1451	2.7422	2.5286	1.5230	1.5282		4.9253	3.7306	2.1605	2.1605	1.0963	1.0963	2.1597	2.1597	2.7764	2.7764
H7	1.3431	7.6641	2.3982	6.2292	3.7306	4.9253		8.6033	4.0062	4.0062	5.0656	5.0656	6.4214	6.4214	2.6417	2.6417
H8	7.6641	1.3431	6.2292	2.3982	4.9253	3.7306	8.6033		5.0656	5.0656	4.0062	4.0062	2.6417	2.6417	6.4214	6.4214
H9	2.8959	4.4552	2.1509	2.7606	1.0963	2.1605	4.0062	5.0656		1.7593	2.5116	3.0665	3.1083	2.5574	3.0605	2.4991
H10	2.8959	4.4552	2.1509	2.7606	1.0963	2.1605	4.0062	5.0656	1.7593		3.0665	2.5116	2.5574	3.1083	2.4991	3.0605
H11	4.4552	2.8959	2.7606	2.1509	2.1605	1.0963	5.0656	4.0062	2.5116	3.0665		1.7593	3.0605	2.4991	3.1083	2.5574
H12	4.4552	2.8959	2.7606	2.1509	2.1605	1.0963	5.0656	4.0062	3.0665	2.5116	1.7593		2.4991	3.0605	2.5574	3.1083
H13	5.3735	2.4216	4.1900	1.0930	2.7764	2.1597	6.4214	2.6417	3.1083	2.5574	3.0605	2.4991		1.7740	4.3890	4.7339
H14	5.3735	2.4216	4.1900	1.0930	2.7764	2.1597	6.4214	2.6417	2.5574	3.1083	2.4991	3.0605	1.7740		4.7339	4.3890
H15	2.4216	5.3735	1.0930	4.1900	2.1597	2.7764	2.6417	6.4214	3.0605	2.4991	3.1083	2.5574	4.3890	4.7339		1.7740
H16	2.4216	5.3735	1.0930	4.1900	2.1597	2.7764	2.6417	6.4214	2.4991	3.0605	2.5574	3.1083	4.7339	4.3890	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.383	S1	C3	H15	109.266
S1	C3	H16	109.266	S2	C4	C6	109.383
S2	C4	H13	109.266	S2	C4	H14	109.266
C3	S1	H7	96.983	C3	C5	C6	111.928
C3	C5	H9	109.318	C3	C5	H10	109.318
C4	S2	H8	96.983	C4	C6	C5	111.928
C4	C6	H11	109.318	C4	C6	H12	109.318
C5	C3	H15	110.206	C5	C3	H16	110.206
C5	C6	H11	109.710	C5	C6	H12	109.710
C6	C4	H13	110.206	C6	C4	H14	110.206
C6	C5	H9	109.710	C6	C5	H10	109.710
H9	C5	H10	106.715	H11	C6	H12	106.715
H13	C4	H14	108.490	H15	C3	H16	108.490

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.133
2	S	-0.133
3	C	-0.493
4	C	-0.493
5	C	-0.215
6	C	-0.215
7	H	0.073
8	H	0.073
9	H	0.182
10	H	0.182
11	H	0.182
12	H	0.182
13	H	0.202
14	H	0.202
15	H	0.202
16	H	0.202

<r²>	532.699
(<r²>)^1/2	23.080

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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