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	-556.215529
Energy at 298.15K	-556.226110
HF Energy	-556.215529
Nuclear repulsion energy	242.859316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3024	23.34
2	A'	3058	3008	23.13
3	A'	3046	2996	42.39
4	A'	2984	2935	21.02
5	A'	2974	2925	35.92
6	A'	2602	2559	25.64
7	A'	1495	1470	7.39
8	A'	1480	1455	8.77
9	A'	1467	1442	0.41
10	A'	1404	1381	0.89
11	A'	1375	1353	10.63
12	A'	1232	1211	1.42
13	A'	1167	1148	47.35
14	A'	1038	1020	1.84
15	A'	926	911	0.76
16	A'	850	836	3.94
17	A'	809	796	1.50
18	A'	569	560	5.76
19	A'	381	375	0.93
20	A'	354	348	0.63
21	A'	292	287	0.13
22	A'	274	270	1.00
23	A"	3074	3023	22.52
24	A"	3069	3018	6.62
25	A"	3041	2991	1.14
26	A"	2970	2921	17.85
27	A"	1482	1458	7.46
28	A"	1463	1439	0.51
29	A"	1454	1430	0.00
30	A"	1375	1353	8.99
31	A"	1220	1200	5.59
32	A"	1026	1009	0.10
33	A"	946	931	0.01
34	A"	917	902	0.40
35	A"	388	381	0.52
36	A"	293	288	3.19
37	A"	277	272	0.04
38	A"	251	247	5.85
39	A"	207	203	12.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.356	-0.011	0.000
S2	-1.513	0.097	0.000
C3	0.838	1.449	0.000
C4	0.838	-0.737	1.265
C5	0.838	-0.737	-1.265
H6	-1.738	-1.246	0.000
H7	1.943	1.473	0.000
H8	0.485	1.989	-0.895
H9	0.485	1.989	0.895
H10	1.944	-0.761	1.289
H11	1.944	-0.761	-1.289
H12	0.481	-0.230	2.176
H13	0.480	-1.781	1.290
H14	0.481	-0.230	-2.176
H15	0.480	-1.781	-1.290

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8721	1.5381	1.5363	1.5363	2.4310	2.1725	2.1953	2.1953	2.1783	2.1783	2.1907	2.1938	2.1907	2.1938
S2	1.8721		2.7123	2.7972	2.7972	1.3618	3.7194	2.8937	2.8937	3.7880	3.7880	2.9699	3.0271	2.9699	3.0271
C3	1.5381	2.7123		2.5262	2.5262	3.7285	1.1047	1.1032	1.1032	2.7876	2.7876	2.7718	3.4971	2.7718	3.4971
C4	1.5363	2.7972	2.5262		2.5303	2.9148	2.7757	3.4963	2.7739	1.1065	2.7830	1.1021	1.1040	3.4968	2.7837
C5	1.5363	2.7972	2.5262	2.5303		2.9148	2.7757	2.7739	3.4963	2.7830	1.1065	3.4968	2.7837	1.1021	1.1040
H6	2.4310	1.3618	3.7285	2.9148	2.9148		4.5759	4.0261	4.0261	3.9311	3.9311	3.2703	2.6211	3.2703	2.6211
H7	2.1725	3.7194	1.1047	2.7757	2.7757	4.5759		1.7866	1.7866	2.5791	2.5791	3.1257	3.7938	3.1257	3.7938
H8	2.1953	2.8937	1.1032	3.4963	2.7739	4.0261	1.7866		1.7901	3.8029	3.1383	3.7890	4.3579	2.5623	3.7909
H9	2.1953	2.8937	1.1032	2.7739	3.4963	4.0261	1.7866	1.7901		3.1383	3.8029	2.5623	3.7909	3.7890	4.3579
H10	2.1783	3.7880	2.7876	1.1065	2.7830	3.9311	2.5791	3.8029	3.1383		2.5771	1.7916	1.7845	3.7982	3.1361
H11	2.1783	3.7880	2.7876	2.7830	1.1065	3.9311	2.5791	3.1383	3.8029	2.5771		3.7982	3.1361	1.7916	1.7845
H12	2.1907	2.9699	2.7718	1.1021	3.4968	3.2703	3.1257	3.7890	2.5623	1.7916	3.7982		1.7864	4.3524	3.7979
H13	2.1938	3.0271	3.4971	1.1040	2.7837	2.6211	3.7938	4.3579	3.7909	1.7845	3.1361	1.7864		3.7979	2.5808
H14	2.1907	2.9699	2.7718	3.4968	1.1021	3.2703	3.1257	2.5623	3.7890	3.7982	1.7916	4.3524	3.7979		1.7864
H15	2.1938	3.0271	3.4971	2.7837	1.1040	2.6211	3.7938	3.7909	4.3579	3.1361	1.7845	3.7979	2.5808	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.197	C1	C3	H7	109.483
C1	C3	H8	111.364	C1	C3	H9	111.364
C1	C4	H10	109.963	C1	C4	H12	111.199
C1	C4	H13	111.333	C1	C5	H11	109.963
C1	C5	H14	111.199	C1	C5	H15	111.333
S2	C1	C3	104.953	S2	C1	C4	109.917
S2	C1	C5	109.917	C3	C1	C4	110.510
C3	C1	C5	110.510	C4	C1	C5	110.876
H7	C3	H8	108.034	H7	C3	H9	108.034
H8	C3	H9	108.446	H10	C4	H12	108.423
H10	C4	H13	107.665	H11	C5	H14	108.423
H11	C5	H15	107.665	H12	C4	H13	108.138
H14	C5	H15	108.138

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

using model chemistry: PBEPBEultrafine/6-31G*

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	C	-0.097
2	S	-0.096
3	C	-0.480
4	C	-0.459
5	C	-0.459
6	H	0.097
7	H	0.164
8	H	0.175
9	H	0.175
10	H	0.157
11	H	0.157
12	H	0.176
13	H	0.157
14	H	0.176
15	H	0.157

	x	y	z	Total
	1.647	-0.846	0.000	1.852
CHELPG
AIM
ESP

	x	y	z
x	10.230	0.107	0.000
y	0.107	8.729	0.000
z	0.000	0.000	8.073

<r²>	166.767
(<r²>)^1/2	12.914

All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)