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	-556.021129
Energy at 298.15K
HF Energy	-554.892600
Nuclear repulsion energy	224.976232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	2990	25.22
2	A'	3095	2918	27.81
3	A'	3079	2902	31.02
4	A'	3072	2896	21.38
5	A'	3062	2887	0.09
6	A'	2761	2603	1.56
7	A'	1529	1442	7.70
8	A'	1517	1430	2.63
9	A'	1505	1418	0.23
10	A'	1503	1417	2.32
11	A'	1423	1341	2.74
12	A'	1402	1322	2.84
13	A'	1342	1265	6.99
14	A'	1261	1189	16.20
15	A'	1155	1089	1.71
16	A'	1104	1041	0.27
17	A'	1065	1004	0.12
18	A'	943	889	2.44
19	A'	867	817	0.87
20	A'	786	741	2.27
21	A'	396	373	0.62
22	A'	328	309	0.55
23	A'	153	144	1.11
24	A"	3166	2985	38.87
25	A"	3160	2979	4.34
26	A"	3127	2948	13.93
27	A"	3107	2929	0.18
28	A"	1523	1435	8.13
29	A"	1344	1267	0.33
30	A"	1319	1243	0.75
31	A"	1240	1169	0.49
32	A"	1093	1030	1.26
33	A"	938	884	1.40
34	A"	801	755	0.03
35	A"	748	705	3.02
36	A"	258	243	0.05
37	A"	198	187	12.23
38	A"	116	109	1.09
39	A"	98	93	3.03

Atom	x (Å)	y (Å)	z (Å)
S1	1.381	-1.819	0.000
C2	-0.227	-0.985	0.000
C3	0.000	0.515	0.000
C4	-1.310	1.286	0.000
C5	-1.087	2.789	0.000
H6	0.922	-3.072	0.000
H7	-0.789	-1.279	0.885
H8	-0.789	-1.279	-0.885
H9	0.589	0.792	-0.877
H10	0.589	0.792	0.877
H11	-1.896	0.999	0.875
H12	-1.896	0.999	-0.875
H13	-2.029	3.333	0.000
H14	-0.524	3.097	0.879
H15	-0.524	3.097	-0.879

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8113	2.7114	4.1083	5.2269	1.3340	2.4048	2.4048	2.8659	2.8659	4.4096	4.4096	6.1777	5.3445	5.3445
C2	1.8113		1.5170	2.5158	3.8706	2.3822	1.0882	1.0882	2.1434	2.1434	2.7363	2.7363	4.6787	4.1861	4.1861
C3	2.7114	1.5170		1.5200	2.5206	3.7030	2.1496	2.1496	1.0921	1.0921	2.1437	2.1437	3.4724	2.7775	2.7775
C4	4.1083	2.5158	1.5200		1.5193	4.8959	2.7622	2.7622	2.1489	2.1489	1.0915	1.0915	2.1696	2.1611	2.1611
C5	5.2269	3.8706	2.5206	1.5193		6.1954	4.1730	4.1730	2.7504	2.7504	2.1501	2.1501	1.0875	1.0886	1.0886
H6	1.3340	2.3822	3.7030	4.8959	6.1954		2.6319	2.6319	3.9761	3.9761	5.0279	5.0279	7.0517	6.3964	6.3964
H7	2.4048	1.0882	2.1496	2.7622	4.1730	2.6319		1.7692	3.0479	2.4874	2.5324	3.0836	4.8563	4.3834	4.7249
H8	2.4048	1.0882	2.1496	2.7622	4.1730	2.6319	1.7692		2.4874	3.0479	3.0836	2.5324	4.8563	4.7249	4.3834
H9	2.8659	2.1434	1.0921	2.1489	2.7504	3.9761	3.0479	2.4874		1.7537	3.0474	2.4938	3.7518	3.1036	2.5592
H10	2.8659	2.1434	1.0921	2.1489	2.7504	3.9761	2.4874	3.0479	1.7537		2.4938	3.0474	3.7518	2.5592	3.1036
H11	4.4096	2.7363	2.1437	1.0915	2.1501	5.0279	2.5324	3.0836	3.0474	2.4938		1.7496	2.4959	2.5069	3.0595
H12	4.4096	2.7363	2.1437	1.0915	2.1501	5.0279	3.0836	2.5324	2.4938	3.0474	1.7496		2.4959	3.0595	2.5069
H13	6.1777	4.6787	3.4724	2.1696	1.0875	7.0517	4.8563	4.8563	3.7518	3.7518	2.4959	2.4959		1.7588	1.7588
H14	5.3445	4.1861	2.7775	2.1611	1.0886	6.3964	4.3834	4.7249	3.1036	2.5592	2.5069	3.0595	1.7588		1.7580
H15	5.3445	4.1861	2.7775	2.1611	1.0886	6.3964	4.7249	4.3834	2.5592	3.1036	3.0595	2.5069	1.7588	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.786	S1	C2	H7	109.528
S1	C2	H8	109.528	C2	S1	H6	97.307
C2	C3	C4	111.870	C2	C3	H9	109.394
C2	C3	H10	109.394	C3	C2	H7	110.115
C3	C2	H8	110.115	C3	C4	C5	112.063
C3	C4	H11	109.247	C3	C4	H12	109.247
C4	C3	H9	109.619	C4	C3	H10	109.619
C4	C5	H13	111.595	C4	C5	H14	110.844
C4	C5	H15	110.844	C5	C4	H11	109.795
C5	C4	H12	109.795	H7	C2	H8	108.756
H9	C3	H10	106.811	H11	C4	H12	106.537
H13	C5	H14	107.851	H13	C5	H15	107.851
H14	C5	H15	107.697

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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: MP2=FULL/6-311+G(3df,2p)

States and conformations

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