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	-556.297582
Energy at 298.15K	-556.308408
HF Energy	-556.061228
Nuclear repulsion energy	244.398652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3175	26.10
2	A'	3159	3159	27.95
3	A'	3148	3148	41.46
4	A'	3081	3081	19.97
5	A'	3073	3073	31.05
6	A'	2736	2736	16.61
7	A'	1551	1551	6.01
8	A'	1537	1537	7.43
9	A'	1523	1523	0.35
10	A'	1463	1463	0.45
11	A'	1434	1434	7.22
12	A'	1284	1284	0.52
13	A'	1225	1225	41.20
14	A'	1081	1081	2.00
15	A'	962	962	0.87
16	A'	894	894	4.98
17	A'	841	841	1.77
18	A'	598	598	5.37
19	A'	397	397	1.12
20	A'	371	371	0.33
21	A'	303	303	0.24
22	A'	286	286	0.87
23	A"	3174	3174	26.27
24	A"	3169	3169	5.18
25	A"	3143	3143	0.73
26	A"	3069	3069	16.59
27	A"	1538	1538	6.27
28	A"	1520	1520	0.38
29	A"	1513	1513	0.00
30	A"	1434	1434	6.10
31	A"	1270	1270	3.70
32	A"	1069	1069	0.04
33	A"	986	986	0.01
34	A"	954	954	0.31
35	A"	404	404	0.55
36	A"	306	306	2.70
37	A"	286	286	0.00
38	A"	254	254	5.51
39	A"	205	205	12.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	-0.008	0.000
S2	-1.506	0.091	0.000
C3	0.835	1.445	0.000
C4	0.835	-0.732	1.258
C5	0.835	-0.732	-1.258
H6	-1.728	-1.232	0.000
H7	1.928	1.464	0.000
H8	0.486	1.979	-0.886
H9	0.486	1.979	0.886
H10	1.929	-0.756	1.274
H11	1.929	-0.756	-1.274
H12	0.487	-0.227	2.160
H13	0.477	-1.763	1.285
H14	0.487	-0.227	-2.160
H15	0.477	-1.763	-1.285

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8574	1.5324	1.5309	1.5309	2.4112	2.1584	2.1799	2.1799	2.1634	2.1634	2.1755	2.1788	2.1755	2.1788
S2	1.8574		2.7043	2.7821	2.7821	1.3418	3.6977	2.8837	2.8837	3.7602	3.7602	2.9559	3.0034	2.9559	3.0034
C3	1.5324	2.7043		2.5144	2.5144	3.7067	1.0928	1.0915	1.0915	2.7689	2.7689	2.7538	3.4744	2.7538	3.4744
C4	1.5309	2.7821	2.5144		2.5169	2.8993	2.7563	3.4738	2.7584	1.0942	2.7591	1.0904	1.0922	3.4731	2.7677
C5	1.5309	2.7821	2.5144	2.5169		2.8993	2.7563	2.7584	3.4738	2.7591	1.0942	3.4731	2.7677	1.0904	1.0922
H6	2.4112	1.3418	3.7067	2.8993	2.8993		4.5426	3.9999	3.9999	3.9022	3.9022	3.2532	2.6071	3.2532	2.6071
H7	2.1584	3.6977	1.0928	2.7563	2.7563	4.5426		1.7688	1.7688	2.5598	2.5598	3.0985	3.7640	3.0985	3.7640
H8	2.1799	2.8837	1.0915	3.4738	2.7584	3.9999	1.7688		1.7713	3.7723	3.1170	3.7607	4.3260	2.5476	3.7634
H9	2.1799	2.8837	1.0915	2.7584	3.4738	3.9999	1.7688	1.7713		3.1170	3.7723	2.5476	3.7634	3.7607	4.3260
H10	2.1634	3.7602	2.7689	1.0942	2.7591	3.9022	2.5598	3.7723	3.1170		2.5489	1.7733	1.7669	3.7625	3.1099
H11	2.1634	3.7602	2.7689	2.7591	1.0942	3.9022	2.5598	3.1170	3.7723	2.5489		3.7625	3.1099	1.7733	1.7669
H12	2.1755	2.9559	2.7538	1.0904	3.4731	3.2532	3.0985	3.7607	2.5476	1.7733	3.7625		1.7681	4.3202	3.7719
H13	2.1788	3.0034	3.4744	1.0922	2.7677	2.6071	3.7640	4.3260	3.7634	1.7669	3.1099	1.7681		3.7719	2.5696
H14	2.1755	2.9559	2.7538	3.4731	1.0904	3.2532	3.0985	2.5476	3.7607	3.7625	1.7733	4.3202	3.7719		1.7681
H15	2.1788	3.0034	3.4744	2.7677	1.0922	2.6071	3.7640	3.7634	4.3260	3.1099	1.7669	3.7719	2.5696	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.491	C1	C3	H7	109.470
C1	C3	H8	111.248	C1	C3	H9	111.248
C1	C4	H10	109.883	C1	C4	H12	111.072
C1	C4	H13	111.225	C1	C5	H11	109.883
C1	C5	H14	111.072	C1	C5	H15	111.225
S2	C1	C3	105.434	S2	C1	C4	110.021
S2	C1	C5	110.021	C3	C1	C4	110.331
C3	C1	C5	110.331	C4	C1	C5	110.584
H7	C3	H8	108.152	H7	C3	H9	108.152
H8	C3	H9	108.469	H10	C4	H12	108.526
H10	C4	H13	107.825	H11	C5	H14	108.526
H11	C5	H15	107.825	H12	C4	H13	108.207
H14	C5	H15	108.207

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

using model chemistry: B2PLYP/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	-0.134
2	S	-0.039
3	C	-0.313
4	C	-0.292
5	C	-0.292
6	H	0.048
7	H	0.112
8	H	0.122
9	H	0.122
10	H	0.105
11	H	0.105
12	H	0.123
13	H	0.105
14	H	0.123
15	H	0.105

	x	y	z	Total
	1.586	-0.820	0.000	1.786
CHELPG
AIM
ESP

	x	y	z
x	9.854	0.129	0.000
y	0.129	8.446	0.000
z	0.000	0.000	7.816

<r²>	165.358
(<r²>)^1/2	12.859

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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