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	-952.445371
Energy at 298.15K	-952.456389
Nuclear repulsion energy	335.986767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3196	2909	0.00
2	A_g	3157	2873	0.00
3	A_g	2852	2595	0.00
4	A_g	1616	1471	0.00
5	A_g	1614	1469	0.00
6	A_g	1537	1399	0.00
7	A_g	1399	1273	0.00
8	A_g	1183	1077	0.00
9	A_g	1116	1016	0.00
10	A_g	927	844	0.00
11	A_g	817	744	0.00
12	A_g	358	325	0.00
13	A_g	220	201	0.00
14	A_u	3249	2957	58.31
15	A_u	3199	2912	23.74
16	A_u	1429	1301	1.02
17	A_u	1196	1089	2.94
18	A_u	965	879	1.17
19	A_u	792	721	2.49
20	A_u	202	184	29.25
21	A_u	107	97	11.75
22	A_u	58	52	7.16
23	B_g	3244	2953	0.00
24	B_g	3178	2892	0.00
25	B_g	1445	1315	0.00
26	B_g	1363	1240	0.00
27	B_g	1134	1032	0.00
28	B_g	838	763	0.00
29	B_g	197	179	0.00
30	B_g	140	128	0.00
31	B_u	3198	2911	75.54
32	B_u	3161	2877	27.33
33	B_u	2852	2595	12.45
34	B_u	1631	1484	5.80
35	B_u	1611	1466	4.28
36	B_u	1478	1345	35.28
37	B_u	1343	1222	32.67
38	B_u	1113	1013	0.74
39	B_u	965	879	4.33
40	B_u	776	706	7.41
41	B_u	418	381	5.25
42	B_u	108	99	3.66

Atom	x (Å)	y (Å)	z (Å)
S1	1.339	3.159	0.000
S2	-1.339	-3.159	0.000
C3	1.413	1.335	0.000
C4	-1.413	-1.335	0.000
C5	0.000	0.764	0.000
C6	0.000	-0.764	0.000
H7	2.646	3.399	0.000
H8	-2.646	-3.399	0.000
H9	-0.534	1.129	0.871
H10	-0.534	1.129	-0.871
H11	0.534	-1.129	0.871
H12	0.534	-1.129	-0.871
H13	-1.952	-1.007	-0.877
H14	-1.952	-1.007	0.877
H15	1.952	1.007	-0.877
H16	1.952	1.007	0.877

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8613	1.8252	5.2692	2.7435	4.1447	1.3292	7.6732	2.8957	2.8957	4.4489	4.4489	5.3800	5.3800	2.4036	2.4036
S2	6.8613		5.2692	1.8252	4.1447	2.7435	7.6732	1.3292	4.4489	4.4489	2.8957	2.8957	2.4036	2.4036	5.3800	5.3800
C3	1.8252	5.2692		3.8877	1.5239	2.5302	2.4041	6.2356	2.1429	2.1429	2.7575	2.7575	4.1920	4.1920	1.0807	1.0807
C4	5.2692	1.8252	3.8877		2.5302	1.5239	6.2356	2.4041	2.7575	2.7575	2.1429	2.1429	1.0807	1.0807	4.1920	4.1920
C5	2.7435	4.1447	1.5239	2.5302		1.5278	3.7341	4.9325	1.0852	1.0852	2.1513	2.1513	2.7773	2.7773	2.1535	2.1535
C6	4.1447	2.7435	2.5302	1.5239	1.5278		4.9325	3.7341	2.1513	2.1513	1.0852	1.0852	2.1535	2.1535	2.7773	2.7773
H7	1.3292	7.6732	2.4041	6.2356	3.7341	4.9325		8.6146	4.0028	4.0028	5.0717	5.0717	6.4276	6.4276	2.6410	2.6410
H8	7.6732	1.3292	6.2356	2.4041	4.9325	3.7341	8.6146		5.0717	5.0717	4.0028	4.0028	2.6410	2.6410	6.4276	6.4276
H9	2.8957	4.4489	2.1429	2.7575	1.0852	2.1513	4.0028	5.0717		1.7424	2.4983	3.0459	3.1030	2.5634	3.0416	2.4888
H10	2.8957	4.4489	2.1429	2.7575	1.0852	2.1513	4.0028	5.0717	1.7424		3.0459	2.4983	2.5634	3.1030	2.4888	3.0416
H11	4.4489	2.8957	2.7575	2.1429	2.1513	1.0852	5.0717	4.0028	2.4983	3.0459		1.7424	3.0416	2.4888	3.1030	2.5634
H12	4.4489	2.8957	2.7575	2.1429	2.1513	1.0852	5.0717	4.0028	3.0459	2.4983	1.7424		2.4888	3.0416	2.5634	3.1030
H13	5.3800	2.4036	4.1920	1.0807	2.7773	2.1535	6.4276	2.6410	3.1030	2.5634	3.0416	2.4888		1.7547	4.3918	4.7294
H14	5.3800	2.4036	4.1920	1.0807	2.7773	2.1535	6.4276	2.6410	2.5634	3.1030	2.4888	3.0416	1.7547		4.7294	4.3918
H15	2.4036	5.3800	1.0807	4.1920	2.1535	2.7773	2.6410	6.4276	3.0416	2.4888	3.1030	2.5634	4.3918	4.7294		1.7547
H16	2.4036	5.3800	1.0807	4.1920	2.1535	2.7773	2.6410	6.4276	2.4888	3.0416	2.5634	3.1030	4.7294	4.3918	1.7547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.676	S1	C3	H15	108.903
S1	C3	H16	108.903	S2	C4	C6	109.676
S2	C4	H13	108.903	S2	C4	H14	108.903
C3	S1	H7	98.075	C3	C5	C6	112.010
C3	C5	H9	109.278	C3	C5	H10	109.278
C4	S2	H8	98.075	C4	C6	C5	112.010
C4	C6	H11	109.278	C4	C6	H12	109.278
C5	C3	H15	110.384	C5	C3	H16	110.384
C5	C6	H11	109.670	C5	C6	H12	109.670
C6	C4	H13	110.384	C6	C4	H14	110.384
C6	C5	H9	109.670	C6	C5	H10	109.670
H9	C5	H10	106.794	H11	C6	H12	106.794
H13	C4	H14	108.553	H15	C3	H16	108.553

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

using model chemistry: HF/cc-pVTZ

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	CHELPG	AIM	ESP
1	S	-0.200	-0.372	0.292	-0.351
2	S	-0.200	-0.372	0.292	-0.363
3	C	-0.147	-0.025	0.045	-0.243
4	C	-0.147	-0.025	0.045	-0.168
5	C	-0.198	0.028	0.165	-0.015
6	C	-0.198	0.028	0.165	-0.023
7	H	0.093	0.196	-0.357	0.208
8	H	0.093	0.196	-0.357	0.207
9	H	0.111	0.043	-0.053	0.084
10	H	0.111	0.043	-0.053	0.084
11	H	0.111	0.043	-0.053	0.082
12	H	0.111	0.043	-0.053	0.082
13	H	0.114	0.043	-0.024	0.093
14	H	0.114	0.043	-0.024	0.093
15	H	0.114	0.043	-0.024	0.116
16	H	0.114	0.043	-0.024	0.116

	x	y	z
x	11.731	2.199	0.000
y	2.199	15.722	0.000
z	0.000	0.000	9.096

<r²>	533.014
(<r²>)^1/2	23.087

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

using model chemistry: HF/cc-pVTZ

States and conformations

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