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	-954.296911
Energy at 298.15K	-954.307437
Nuclear repulsion energy	333.236183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2983	2952	0.00
2	A_g	2955	2924	0.00
3	A_g	2563	2536	0.00
4	A_g	1455	1440	0.00
5	A_g	1452	1437	0.00
6	A_g	1356	1342	0.00
7	A_g	1253	1240	0.00
8	A_g	1085	1074	0.00
9	A_g	1036	1026	0.00
10	A_g	829	820	0.00
11	A_g	741	734	0.00
12	A_g	326	323	0.00
13	A_g	199	197	0.00
14	A_u	3042	3010	55.01
15	A_u	3004	2973	11.75
16	A_u	1296	1283	2.17
17	A_u	1088	1077	9.70
18	A_u	877	868	6.08
19	A_u	732	724	7.27
20	A_u	203	201	45.35
21	A_u	103	102	6.57
22	A_u	53	53	5.45
23	B_g	3037	3005	0.00
24	B_g	2985	2954	0.00
25	B_g	1308	1294	0.00
26	B_g	1229	1217	0.00
27	B_g	1023	1012	0.00
28	B_g	767	759	0.00
29	B_g	202	199	0.00
30	B_g	132	130	0.00
31	B_u	2986	2955	80.01
32	B_u	2962	2932	13.31
33	B_u	2563	2536	31.95
34	B_u	1474	1459	6.92
35	B_u	1447	1432	3.11
36	B_u	1316	1303	58.70
37	B_u	1205	1193	32.28
38	B_u	1034	1024	1.10
39	B_u	859	850	3.12
40	B_u	709	701	4.76
41	B_u	377	373	4.77
42	B_u	98	97	3.83

Atom	x (Å)	y (Å)	z (Å)
S1	1.482	3.114	0.000
S2	-1.482	-3.114	0.000
C3	1.482	1.268	0.000
C4	-1.482	-1.268	0.000
C5	0.038	0.767	0.000
C6	-0.038	-0.767	0.000
H7	2.837	3.266	0.000
H8	-2.837	-3.266	0.000
H9	-0.488	1.166	0.885
H10	-0.488	1.166	-0.885
H11	0.488	-1.166	0.885
H12	0.488	-1.166	-0.885
H13	-2.013	-0.906	-0.894
H14	-2.013	-0.906	0.894
H15	2.013	0.906	-0.894
H16	2.013	0.906	0.894

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8977	1.8461	5.2907	2.7561	4.1679	1.3630	7.7044	2.9082	2.9082	4.4827	4.4827	5.4014	5.4014	2.4407	2.4407
S2	6.8977		5.2907	1.8461	4.1679	2.7561	7.7044	1.3630	4.4827	4.4827	2.9082	2.9082	2.4407	2.4407	5.4014	5.4014
C3	1.8461	5.2907		3.9014	1.5288	2.5400	2.4137	6.2618	2.1622	2.1622	2.7746	2.7746	4.2121	4.2121	1.1007	1.1007
C4	5.2907	1.8461	3.9014		2.5400	1.5288	6.2618	2.4137	2.7746	2.7746	2.1622	2.1622	1.1007	1.1007	4.2121	4.2121
C5	2.7561	4.1679	1.5288	2.5400		1.5352	3.7521	4.9524	1.1044	1.1044	2.1730	2.1730	2.7934	2.7934	2.1721	2.1721
C6	4.1679	2.7561	2.5400	1.5288	1.5352		4.9524	3.7521	2.1730	2.1730	1.1044	1.1044	2.1721	2.1721	2.7934	2.7934
H7	1.3630	7.7044	2.4137	6.2618	3.7521	4.9524		8.6517	4.0304	4.0304	5.0937	5.0937	6.4592	6.4592	2.6547	2.6547
H8	7.7044	1.3630	6.2618	2.4137	4.9524	3.7521	8.6517		5.0937	5.0937	4.0304	4.0304	2.6547	2.6547	6.4592	6.4592
H9	2.9082	4.4827	2.1622	2.7746	1.1044	2.1730	4.0304	5.0937		1.7700	2.5286	3.0865	3.1280	2.5730	3.0799	2.5143
H10	2.9082	4.4827	2.1622	2.7746	1.1044	2.1730	4.0304	5.0937	1.7700		3.0865	2.5286	2.5730	3.1280	2.5143	3.0799
H11	4.4827	2.9082	2.7746	2.1622	2.1730	1.1044	5.0937	4.0304	2.5286	3.0865		1.7700	3.0799	2.5143	3.1280	2.5730
H12	4.4827	2.9082	2.7746	2.1622	2.1730	1.1044	5.0937	4.0304	3.0865	2.5286	1.7700		2.5143	3.0799	2.5730	3.1280
H13	5.4014	2.4407	4.2121	1.1007	2.7934	2.1721	6.4592	2.6547	3.1280	2.5730	3.0799	2.5143		1.7877	4.4147	4.7629
H14	5.4014	2.4407	4.2121	1.1007	2.7934	2.1721	6.4592	2.6547	2.5730	3.1280	2.5143	3.0799	1.7877		4.7629	4.4147
H15	2.4407	5.4014	1.1007	4.2121	2.1721	2.7934	2.6547	6.4592	3.0799	2.5143	3.1280	2.5730	4.4147	4.7629		1.7877
H16	2.4407	5.4014	1.1007	4.2121	2.1721	2.7934	2.6547	6.4592	2.5143	3.0799	2.5730	3.1280	4.7629	4.4147	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.139	S1	C3	H15	109.211
S1	C3	H16	109.211	S2	C4	C6	109.139
S2	C4	H13	109.211	S2	C4	H14	109.211
C3	S1	H7	96.389	C3	C5	C6	111.994
C3	C5	H9	109.343	C3	C5	H10	109.343
C4	S2	H8	96.389	C4	C6	C5	111.994
C4	C6	H11	109.343	C4	C6	H12	109.343
C5	C3	H15	110.332	C5	C3	H16	110.332
C5	C6	H11	109.745	C5	C6	H12	109.745
C6	C4	H13	110.332	C6	C4	H14	110.332
C6	C5	H9	109.745	C6	C5	H10	109.745
H9	C5	H10	106.517	H11	C6	H12	106.517
H13	C4	H14	108.594	H15	C3	H16	108.594

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

using model chemistry: PBEPBE/6-311G*

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	-0.111
2	S	-0.111
3	C	-0.577
4	C	-0.577
5	C	-0.436
6	C	-0.436
7	H	0.157
8	H	0.157
9	H	0.233
10	H	0.233
11	H	0.233
12	H	0.233
13	H	0.251
14	H	0.251
15	H	0.251
16	H	0.251

	x	y	z
x	12.309	2.635	0.000
y	2.635	16.131	0.000
z	0.000	0.000	8.590

<r²>	538.478
(<r²>)^1/2	23.205

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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