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	-554.749344
Energy at 298.15K	-554.759880
HF Energy	-554.749344
Nuclear repulsion energy	245.792738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3048	13.88
2	A'	3055	3031	14.63
3	A'	3043	3020	30.67
4	A'	2968	2945	16.50
5	A'	2959	2936	28.75
6	A'	2605	2586	3.00
7	A'	1414	1403	9.68
8	A'	1399	1388	10.97
9	A'	1381	1370	0.39
10	A'	1334	1324	5.42
11	A'	1313	1303	27.51
12	A'	1227	1218	0.35
13	A'	1138	1130	40.48
14	A'	1002	994	1.82
15	A'	916	909	0.28
16	A'	848	842	0.93
17	A'	820	814	2.14
18	A'	593	588	3.72
19	A'	377	374	0.90
20	A'	358	355	0.29
21	A'	288	286	0.32
22	A'	271	269	0.56
23	A"	3070	3046	10.44
24	A"	3065	3042	5.60
25	A"	3040	3017	0.16
26	A"	2955	2933	14.11
27	A"	1403	1392	8.81
28	A"	1376	1365	0.24
29	A"	1365	1354	0.00
30	A"	1312	1302	31.31
31	A"	1219	1210	0.40
32	A"	999	991	0.77
33	A"	909	902	0.06
34	A"	905	899	0.28
35	A"	386	383	0.36
36	A"	294	291	1.80
37	A"	272	270	0.06
38	A"	226	224	3.66
39	A"	185	183	9.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.353	-0.011	0.000
S2	-1.489	0.098	0.000
C3	0.824	1.427	0.000
C4	0.824	-0.726	1.245
C5	0.824	-0.726	-1.245
H6	-1.713	-1.252	0.000
H7	1.932	1.452	0.000
H8	0.467	1.967	-0.898
H9	0.467	1.967	0.898
H10	1.934	-0.753	1.268
H11	1.934	-0.753	-1.268
H12	0.464	-0.215	2.157
H13	0.459	-1.771	1.268
H14	0.464	-0.215	-2.157
H15	0.459	-1.771	-1.268

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8447	1.5137	1.5115	1.5115	2.4100	2.1532	2.1750	2.1750	2.1587	2.1587	2.1692	2.1719	2.1692	2.1719
S2	1.8447		2.6684	2.7533	2.7533	1.3681	3.6798	2.8507	2.8507	3.7481	3.7481	2.9261	2.9821	2.9261	2.9821
C3	1.5137	2.6684		2.4876	2.4876	3.6905	1.1082	1.1070	1.1070	2.7556	2.7556	2.7348	3.4600	2.7348	3.4600
C4	1.5115	2.7533	2.4876		2.4902	2.8752	2.7428	3.4602	2.7384	1.1100	2.7476	1.1057	1.1073	3.4589	2.7459
C5	1.5115	2.7533	2.4876	2.4902		2.8752	2.7428	2.7384	3.4602	2.7476	1.1100	3.4589	2.7459	1.1057	1.1073
H6	2.4100	1.3681	3.6905	2.8752	2.8752		4.5391	3.9901	3.9901	3.8936	3.8936	3.2352	2.5680	3.2352	2.5680
H7	2.1532	3.6798	1.1082	2.7428	2.7428	4.5391		1.7940	1.7940	2.5439	2.5439	3.0964	3.7641	3.0964	3.7641
H8	2.1750	2.8507	1.1070	3.4602	2.7384	3.9901	1.7940		1.7968	3.7738	3.1118	3.7540	4.3201	2.5184	3.7559
H9	2.1750	2.8507	1.1070	2.7384	3.4602	3.9901	1.7940	1.7968		3.1118	3.7738	2.5184	3.7559	3.7540	4.3201
H10	2.1587	3.7481	2.7556	1.1100	2.7476	3.8936	2.5439	3.7738	3.1118		2.5369	1.7999	1.7924	3.7660	3.1056
H11	2.1587	3.7481	2.7556	2.7476	1.1100	3.8936	2.5439	3.1118	3.7738	2.5369		3.7660	3.1056	1.7999	1.7924
H12	2.1692	2.9261	2.7348	1.1057	3.4589	3.2352	3.0964	3.7540	2.5184	1.7999	3.7660		1.7923	4.3135	3.7615
H13	2.1719	2.9821	3.4600	1.1073	2.7459	2.5680	3.7641	4.3201	3.7559	1.7924	3.1056	1.7923		3.7615	2.5354
H14	2.1692	2.9261	2.7348	3.4589	1.1057	3.2352	3.0964	2.5184	3.7540	3.7660	1.7999	4.3135	3.7615		1.7923
H15	2.1719	2.9821	3.4600	2.7459	1.1073	2.5680	3.7641	3.7559	4.3201	3.1056	1.7924	3.7615	2.5354	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.067	C1	C3	H7	109.443
C1	C3	H8	111.234	C1	C3	H9	111.234
C1	C4	H10	109.922	C1	C4	H12	111.008
C1	C4	H13	111.122	C1	C5	H11	109.922
C1	C5	H14	111.008	C1	C5	H15	111.122
S2	C1	C3	104.791	S2	C1	C4	109.845
S2	C1	C5	109.845	C3	C1	C4	110.632
C3	C1	C5	110.632	C4	C1	C5	110.925
H7	C3	H8	108.164	H7	C3	H9	108.164
H8	C3	H9	108.502	H10	C4	H12	108.650
H10	C4	H13	107.874	H11	C5	H14	108.650
H11	C5	H15	107.874	H12	C4	H13	108.168
H14	C5	H15	108.168

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

using model chemistry: SVWN/aug-cc-pVDZ

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	-2.176
2	S	0.148
3	C	1.129
4	C	1.258
5	C	1.258
6	H	0.027
7	H	-0.151
8	H	-0.198
9	H	-0.198
10	H	-0.128
11	H	-0.128
12	H	-0.169
13	H	-0.253
14	H	-0.169
15	H	-0.253

	x	y	z	Total
	1.582	-0.703	0.000	1.731
CHELPG
AIM
ESP

	x	y	z
x	12.537	0.102	0.000
y	0.102	11.068	0.000
z	0.000	0.000	11.047

<r²>	163.650
(<r²>)^1/2	12.793

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

using model chemistry: SVWN/aug-cc-pVDZ

States and conformations

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