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	-556.747482
Energy at 298.15K
HF Energy	-556.747482
Nuclear repulsion energy	222.948226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	2991	42.11
2	A'	3047	2950	36.95
3	A'	3022	2926	47.27
4	A'	3018	2923	16.26
5	A'	3009	2913	9.32
6	A'	2685	2600	7.05
7	A'	1521	1473	4.78
8	A'	1508	1460	1.02
9	A'	1498	1450	0.70
10	A'	1493	1445	1.85
11	A'	1418	1373	1.33
12	A'	1391	1347	3.34
13	A'	1334	1292	5.12
14	A'	1247	1207	25.16
15	A'	1132	1096	1.34
16	A'	1062	1028	0.55
17	A'	1026	994	0.14
18	A'	920	891	1.49
19	A'	841	815	0.78
20	A'	734	711	4.58
21	A'	377	365	0.66
22	A'	310	300	0.97
23	A'	146	141	1.28
24	A"	3099	3001	37.38
25	A"	3086	2988	46.09
26	A"	3056	2959	15.55
27	A"	3031	2935	2.15
28	A"	1510	1462	6.22
29	A"	1335	1292	0.26
30	A"	1307	1266	0.74
31	A"	1232	1193	0.43
32	A"	1067	1034	0.94
33	A"	920	891	1.22
34	A"	784	759	0.00
35	A"	732	709	3.34
36	A"	242	234
37	A"	143	139	5.74
38	A"	100	97	0.05
39	A"	73	71	11.74

Atom	x (Å)	y (Å)	z (Å)
S1	1.381	-1.855	0.000
C2	-0.240	-0.988	0.000
C3	0.000	0.519	0.000
C4	-1.308	1.316	0.000
C5	-1.076	2.828	0.000
H6	0.899	-3.110	0.000
H7	-0.800	-1.287	0.887
H8	-0.800	-1.287	-0.887
H9	0.595	0.791	-0.878
H10	0.595	0.791	0.878
H11	-1.902	1.037	0.877
H12	-1.902	1.037	-0.877
H13	-2.022	3.372	0.000
H14	-0.511	3.138	0.883
H15	-0.511	3.138	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8381	2.7466	4.1576	5.2877	1.3448	2.4217	2.4217	2.8964	2.8964	4.4619	4.4619	6.2375	5.4119	5.4119
C2	1.8381		1.5262	2.5397	3.9059	2.4084	1.0908	1.0908	2.1522	2.1522	2.7625	2.7625	4.7106	4.2281	4.2281
C3	2.7466	1.5262		1.5315	2.5465	3.7392	2.1653	2.1653	1.0949	1.0949	2.1572	2.1572	3.4971	2.8104	2.8104
C4	4.1576	2.5397	1.5315		1.5288	4.9460	2.7967	2.7967	2.1604	2.1604	1.0953	1.0953	2.1767	2.1757	2.1757
C5	5.2877	3.9059	2.5465	1.5288		6.2574	4.2179	4.2179	2.7766	2.7766	2.1579	2.1579	1.0922	1.0932	1.0932
H6	1.3448	2.4084	3.7392	4.9460	6.2574		2.6450	2.6450	4.0103	4.0103	5.0805	5.0805	7.1103	6.4659	6.4659
H7	2.4217	1.0908	2.1653	2.7967	4.2179	2.6450		1.7744	3.0624	2.5023	2.5720	3.1189	4.8980	4.4344	4.7746
H8	2.4217	1.0908	2.1653	2.7967	4.2179	2.6450	1.7744		2.5023	3.0624	3.1189	2.5720	4.8980	4.7746	4.4344
H9	2.8964	2.1522	1.0949	2.1604	2.7766	4.0103	3.0624	2.5023		1.7563	3.0617	2.5087	3.7796	3.1357	2.5946
H10	2.8964	2.1522	1.0949	2.1604	2.7766	4.0103	2.5023	3.0624	1.7563		2.5087	3.0617	3.7796	2.5946	3.1357
H11	4.4619	2.7625	2.1572	1.0953	2.1579	5.0805	2.5720	3.1189	3.0617	2.5087		1.7539	2.4975	2.5199	3.0734
H12	4.4619	2.7625	2.1572	1.0953	2.1579	5.0805	3.1189	2.5720	2.5087	3.0617	1.7539		2.4975	3.0734	2.5199
H13	6.2375	4.7106	3.4971	2.1767	1.0922	7.1103	4.8980	4.8980	3.7796	3.7796	2.4975	2.4975		1.7661	1.7661
H14	5.4119	4.2281	2.8104	2.1757	1.0932	6.4659	4.4344	4.7746	3.1357	2.5946	2.5199	3.0734	1.7661		1.7653
H15	5.4119	4.2281	2.8104	2.1757	1.0932	6.4659	4.7746	4.4344	2.5946	3.1357	3.0734	2.5199	1.7661	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.106	S1	C2	H7	108.860
S1	C2	H8	108.860	C2	S1	H6	97.127
C2	C3	C4	112.322	C2	C3	H9	109.289
C2	C3	H10	109.289	C3	C2	H7	110.564
C3	C2	H8	110.564	C3	C4	C5	112.631
C3	C4	H11	109.289	C3	C4	H12	109.289
C4	C3	H9	109.566	C4	C3	H10	109.566
C4	C5	H13	111.200	C4	C5	H14	111.064
C4	C5	H15	111.064	C5	C4	H11	109.528
C5	C4	H12	109.528	H7	C2	H8	108.849
H9	C3	H10	106.645	H11	C4	H12	106.381
H13	C5	H14	107.829	H13	C5	H15	107.829
H14	C5	H15	107.694

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

using model chemistry: TPSSh/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
1	S	-0.178
2	C	-0.110
3	C	-0.102
4	C	-0.106
5	C	-0.228
6	H	0.071
7	H	0.085
8	H	0.085
9	H	0.073
10	H	0.073
11	H	0.061
12	H	0.061
13	H	0.076
14	H	0.070
15	H	0.070

	x	y	z	Total
	-1.730	0.336	0.000	1.762
CHELPG
AIM
ESP

	x	y	z
x	10.343	-1.695	0.000
y	-1.695	12.273	0.000
z	0.000	0.000	8.167

<r²>	263.084
(<r²>)^1/2	16.220

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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