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	-555.693124
Energy at 298.15K
HF Energy	-554.872162
Nuclear repulsion energy	222.928491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	2981	39.30
2	A'	3078	2937	35.58
3	A'	3048	2908	44.78
4	A'	3046	2906	12.10
5	A'	3040	2901	11.37
6	A'	2754	2627	12.58
7	A'	1534	1464	3.73
8	A'	1522	1453	1.48
9	A'	1515	1445	2.30
10	A'	1513	1443	0.07
11	A'	1444	1378	3.11
12	A'	1436	1370	5.38
13	A'	1374	1311	15.70
14	A'	1291	1232	23.12
15	A'	1159	1105	1.29
16	A'	1104	1053	0.30
17	A'	1063	1014	0.04
18	A'	953	909	2.72
19	A'	880	840	1.31
20	A'	778	743	2.25
21	A'	394	376	0.62
22	A'	328	313	0.55
23	A'	153	146	1.09
24	A"	3134	2990	39.62
25	A"	3120	2977	44.39
26	A"	3092	2950	14.23
27	A"	3071	2930	1.79
28	A"	1521	1451	6.31
29	A"	1351	1289	0.13
30	A"	1333	1272	1.64
31	A"	1258	1200	0.69
32	A"	1111	1060	3.29
33	A"	948	904	1.84
34	A"	814	777	0.30
35	A"	757	722	2.17
36	A"	249	237	0.03
37	A"	159	151	14.32
38	A"	108	103	0.68
39	A"	90	86	5.97

Atom	x (Å)	y (Å)	z (Å)
S1	1.389	-1.848	0.000
C2	-0.228	-0.992	0.000
C3	0.000	0.520	0.000
C4	-1.316	1.307	0.000
C5	-1.090	2.823	0.000
H6	0.897	-3.094	0.000
H7	-0.796	-1.280	0.891
H8	-0.796	-1.280	-0.891
H9	0.591	0.801	-0.883
H10	0.591	0.801	0.883
H11	-1.907	1.022	0.882
H12	-1.907	1.022	-0.882
H13	-2.042	3.366	0.000
H14	-0.523	3.132	0.887
H15	-0.523	3.132	-0.887

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8294	2.7456	4.1555	5.2878	1.3388	2.4262	2.4262	2.9036	2.9036	4.4583	4.4583	6.2413	5.4074	5.4074
C2	1.8294		1.5295	2.5433	3.9109	2.3838	1.0946	1.0946	2.1596	2.1596	2.7664	2.7664	4.7202	4.2283	4.2283
C3	2.7456	1.5295		1.5328	2.5473	3.7236	2.1606	2.1606	1.0989	1.0989	2.1599	2.1599	3.5023	2.8069	2.8069
C4	4.1555	2.5433	1.5328		1.5322	4.9256	2.7852	2.7852	2.1615	2.1615	1.0991	1.0991	2.1830	2.1779	2.1779
C5	5.2878	3.9109	2.5473	1.5322		6.2410	4.2086	4.2086	2.7741	2.7741	2.1645	2.1645	1.0960	1.0971	1.0971
H6	1.3388	2.3838	3.7236	4.9256	6.2410		2.6357	2.6357	4.0046	4.0046	5.0576	5.0576	7.0965	6.4464	6.4464
H7	2.4262	1.0946	2.1606	2.7852	4.2086	2.6357		1.7811	3.0655	2.5005	2.5566	3.1107	4.8918	4.4202	4.7641
H8	2.4262	1.0946	2.1606	2.7852	4.2086	2.6357	1.7811		2.5005	3.0655	3.1107	2.5566	4.8918	4.7641	4.4202
H9	2.9036	2.1596	1.0989	2.1615	2.7741	4.0046	3.0655	2.5005		1.7658	3.0664	2.5078	3.7808	3.1318	2.5838
H10	2.9036	2.1596	1.0989	2.1615	2.7741	4.0046	2.5005	3.0655	1.7658		2.5078	3.0664	3.7808	2.5838	3.1318
H11	4.4583	2.7664	2.1599	1.0991	2.1645	5.0576	2.5566	3.1107	3.0664	2.5078		1.7633	2.5073	2.5226	3.0808
H12	4.4583	2.7664	2.1599	1.0991	2.1645	5.0576	3.1107	2.5566	2.5078	3.0664	1.7633		2.5073	3.0808	2.5226
H13	6.2413	4.7202	3.5023	2.1830	1.0960	7.0965	4.8918	4.8918	3.7808	3.7808	2.5073	2.5073		1.7746	1.7746
H14	5.4074	4.2283	2.8069	2.1779	1.0971	6.4464	4.4202	4.7641	3.1318	2.5838	2.5226	3.0808	1.7746		1.7737
H15	5.4074	4.2283	2.8069	2.1779	1.0971	6.4464	4.7641	4.4202	2.5838	3.1318	3.0808	2.5226	1.7746	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.329	S1	C2	H7	109.575
S1	C2	H8	109.575	C2	S1	H6	96.369
C2	C3	C4	112.303	C2	C3	H9	109.406
C2	C3	H10	109.406	C3	C2	H7	109.729
C3	C2	H8	109.729	C3	C4	C5	112.421
C3	C4	H11	109.190	C3	C4	H12	109.190
C4	C3	H9	109.326	C4	C3	H10	109.326
C4	C5	H13	111.235	C4	C5	H14	110.771
C4	C5	H15	110.771	C5	C4	H11	109.597
C5	C4	H12	109.597	H7	C2	H8	108.891
H9	C3	H10	106.927	H11	C4	H12	106.678
H13	C5	H14	108.027	H13	C5	H15	108.027
H14	C5	H15	107.881

All results from a given calculation for C₄H₉SH (1-Butanethiol)

using model chemistry: QCISD/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

All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: QCISD/6-311G**

States and conformations

All results from a given calculation for C₄H₉SH (1-Butanethiol)