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	-556.702320
Energy at 298.15K	-556.713045
HF Energy	-556.702320
Nuclear repulsion energy	245.548419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3011	23.23
2	A'	3123	2995	25.63
3	A'	3113	2986	37.67
4	A'	3051	2926	22.22
5	A'	3042	2918	33.42
6	A'	2708	2598	5.01
7	A'	1512	1451	7.49
8	A'	1498	1437	10.11
9	A'	1484	1423	0.30
10	A'	1427	1369	1.35
11	A'	1398	1341	12.50
12	A'	1265	1213	0.73
13	A'	1201	1152	41.42
14	A'	1059	1016	1.65
15	A'	947	909	0.55
16	A'	879	843	2.77
17	A'	835	801	1.17
18	A'	596	572	3.89
19	A'	384	369	0.80
20	A'	362	347	0.30
21	A'	289	278	0.43
22	A'	273	262	0.40
23	A"	3137	3009	22.77
24	A"	3132	3004	5.85
25	A"	3108	2981	0.86
26	A"	3038	2914	17.49
27	A"	1499	1438	8.69
28	A"	1480	1420	0.18
29	A"	1472	1412	0.00
30	A"	1399	1342	13.23
31	A"	1252	1201	3.44
32	A"	1050	1007	0.20
33	A"	966	927	0.01
34	A"	941	903	0.20
35	A"	394	378	0.40
36	A"	298	286	2.57
37	A"	272	261	0.09
38	A"	245	235	6.44
39	A"	203	194	7.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	-0.011	0.000
S2	-1.494	0.096	0.000
C3	0.829	1.436	0.000
C4	0.829	-0.731	1.253
C5	0.829	-0.731	-1.253
H6	-1.733	-1.226	0.000
H7	1.920	1.459	0.000
H8	0.478	1.969	-0.884
H9	0.478	1.969	0.884
H10	1.922	-0.756	1.275
H11	1.922	-0.756	-1.275
H12	0.477	-0.227	2.152
H13	0.471	-1.760	1.279
H14	0.477	-0.227	-2.152
H15	0.471	-1.760	-1.279

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8460	1.5247	1.5226	1.5226	2.4110	2.1522	2.1723	2.1723	2.1571	2.1571	2.1669	2.1700	2.1669	2.1700
S2	1.8460		2.6818	2.7658	2.7658	1.3438	3.6764	2.8600	2.8600	3.7439	3.7439	2.9364	2.9901	2.9364	2.9901
C3	1.5247	2.6818		2.5028	2.5028	3.6952	1.0914	1.0901	1.0901	2.7609	2.7609	2.7426	3.4610	2.7426	3.4610
C4	1.5226	2.7658	2.5028		2.5063	2.8952	2.7490	3.4607	2.7470	1.0931	2.7542	1.0889	1.0904	3.4604	2.7567
C5	1.5226	2.7658	2.5028	2.5063		2.8952	2.7490	2.7470	3.4607	2.7542	1.0931	3.4604	2.7567	1.0889	1.0904
H6	2.4110	1.3438	3.6952	2.8952	2.8952		4.5346	3.9854	3.9854	3.8995	3.8995	3.2432	2.6037	3.2432	2.6037
H7	2.1522	3.6764	1.0914	2.7490	2.7490	4.5346		1.7662	1.7662	2.5559	2.5559	3.0918	3.7553	3.0918	3.7553
H8	2.1723	2.8600	1.0901	3.4607	2.7470	3.9854	1.7662		1.7679	3.7639	3.1078	3.7471	4.3108	2.5359	3.7498
H9	2.1723	2.8600	1.0901	2.7470	3.4607	3.9854	1.7662	1.7679		3.1078	3.7639	2.5359	3.7498	3.7471	4.3108
H10	2.1571	3.7439	2.7609	1.0931	2.7542	3.8995	2.5559	3.7639	3.1078		2.5500	1.7707	1.7645	3.7566	3.1041
H11	2.1571	3.7439	2.7609	2.7542	1.0931	3.8995	2.5559	3.1078	3.7639	2.5500		3.7566	3.1041	1.7707	1.7645
H12	2.1669	2.9364	2.7426	1.0889	3.4604	3.2432	3.0918	3.7471	2.5359	1.7707	3.7566		1.7645	4.3046	3.7581
H13	2.1700	2.9901	3.4610	1.0904	2.7567	2.6037	3.7553	4.3108	3.7498	1.7645	3.1041	1.7645		3.7581	2.5577
H14	2.1669	2.9364	2.7426	3.4604	1.0889	3.2432	3.0918	2.5359	3.7471	3.7566	1.7707	4.3046	3.7581		1.7645
H15	2.1700	2.9901	3.4610	2.7567	1.0904	2.6037	3.7553	3.7498	4.3108	3.1041	1.7645	3.7581	2.5577	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.941	C1	C3	H7	109.590
C1	C3	H8	111.267	C1	C3	H9	111.267
C1	C4	H10	110.028	C1	C4	H12	111.058
C1	C4	H13	111.217	C1	C5	H11	110.028
C1	C5	H14	111.058	C1	C5	H15	111.217
S2	C1	C3	105.029	S2	C1	C4	110.010
S2	C1	C5	110.010	C3	C1	C4	110.433
C3	C1	C5	110.433	C4	C1	C5	110.780
H7	C3	H8	108.121	H7	C3	H9	108.121
H8	C3	H9	108.368	H10	C4	H12	108.485
H10	C4	H13	107.824	H11	C5	H14	108.485
H11	C5	H15	107.824	H12	C4	H13	108.121
H14	C5	H15	108.121

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

using model chemistry: mPW1PW91/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	C	-0.030
2	S	-0.171
3	C	-0.247
4	C	-0.241
5	C	-0.241
6	H	0.089
7	H	0.087
8	H	0.099
9	H	0.099
10	H	0.084
11	H	0.084
12	H	0.103
13	H	0.091
14	H	0.103
15	H	0.091

	x	y	z	Total
	1.551	-0.719	0.000	1.709
CHELPG
AIM
ESP

<r²>	163.847
(<r²>)^1/2	12.800

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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