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	-37.710662
Energy at 298.15K	-37.721776
HF Energy	-37.710662
Nuclear repulsion energy	108.772337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3302	2966	64.93	88.04	0.71	0.83
2	A'	3287	2952	82.69	104.92	0.75	0.86
3	A'	3276	2942	69.13	71.09	0.75	0.86
4	A'	3220	2891	48.18	354.68	0.01	0.02
5	A'	3211	2883	61.71	36.89	0.07	0.13
6	A'	2887	2593	23.89	123.74	0.35	0.52
7	A'	1643	1476	5.98	0.15	0.54	0.70
8	A'	1630	1463	7.58	9.38	0.75	0.86
9	A'	1617	1452	0.29	22.44	0.75	0.86
10	A'	1567	1407	0.25	1.60	0.02	0.03
11	A'	1544	1386	2.98	0.63	0.54	0.70
12	A'	1371	1231	0.25	2.34	0.73	0.85
13	A'	1315	1181	55.06	5.57	0.56	0.72
14	A'	1156	1038	3.10	11.62	0.75	0.86
15	A'	1021	917	1.21	5.31	0.75	0.86
16	A'	958	860	7.29	9.73	0.75	0.86
17	A'	899	808	4.49	15.11	0.68	0.81
18	A'	638	573	9.38	24.71	0.12	0.22
19	A'	414	372	1.71	0.72	0.73	0.84
20	A'	387	348	0.12	3.25	0.56	0.72
21	A'	321	288	0.27	0.30	0.74	0.85
22	A'	301	270	1.07	0.42	0.72	0.84
23	A"	3301	2964	80.38	91.94	0.75	0.86
24	A"	3294	2958	1.51	3.27	0.75	0.86
25	A"	3269	2936	1.68	10.09	0.75	0.86
26	A"	3207	2880	35.66	1.35	0.75	0.86
27	A"	1631	1465	6.12	8.81	0.75	0.86
28	A"	1614	1449	0.39	23.70	0.75	0.86
29	A"	1607	1443	0.00	0.47	0.75	0.86
30	A"	1543	1386	1.98	1.16	0.75	0.86
31	A"	1353	1215	3.30	2.94	0.75	0.86
32	A"	1139	1023	0.05	8.36	0.75	0.86
33	A"	1047	940	0.02	0.00	0.75	0.86
34	A"	1013	910	0.14	7.60	0.75	0.86
35	A"	421	378	0.61	1.31	0.75	0.86
36	A"	320	287	2.48	0.60	0.75	0.86
37	A"	303	272	0.00	0.30	0.75	0.86
38	A"	272	245	6.20	3.56	0.75	0.86
39	A"	219	197	15.14	5.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.342	-0.008	0.000
S2	-1.507	0.091	0.000
C3	0.838	1.452	0.000
C4	0.838	-0.736	1.265
C5	0.838	-0.736	-1.265
H6	-1.762	-1.222	0.000
H7	1.930	1.467	0.000
H8	0.492	1.987	-0.884
H9	0.492	1.987	0.884
H10	1.931	-0.760	1.277
H11	1.931	-0.760	-1.277
H12	0.495	-0.230	2.168
H13	0.481	-1.767	1.295
H14	0.495	-0.230	-2.168
H15	0.481	-1.767	-1.295

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8517	1.5422	1.5414	1.5414	2.4295	2.1678	2.1881	2.1881	2.1726	2.1726	2.1843	2.1881	2.1843	2.1881
S2	1.8517		2.7112	2.7900	2.7900	1.3379	3.7023	2.8933	2.8933	3.7650	3.7650	2.9679	3.0131	2.9679	3.0131
C3	1.5422	2.7112		2.5270	2.5270	3.7301	1.0921	1.0906	1.0906	2.7777	2.7777	2.7653	3.4876	2.7653	3.4876
C4	1.5414	2.7900	2.5270		2.5308	2.9329	2.7652	3.4866	2.7712	1.0935	2.7674	1.0896	1.0916	3.4869	2.7834
C5	1.5414	2.7900	2.5270	2.5308		2.9329	2.7652	2.7712	3.4866	2.7674	1.0935	3.4869	2.7834	1.0896	1.0916
H6	2.4295	1.3379	3.7301	2.9329	2.9329		4.5682	4.0203	4.0203	3.9356	3.9356	3.2828	2.6469	3.2828	2.6469
H7	2.1678	3.7023	1.0921	2.7652	2.7652	4.5682		1.7671	1.7671	2.5670	2.5670	3.1051	3.7731	3.1051	3.7731
H8	2.1881	2.8933	1.0906	3.4866	2.7712	4.0203	1.7671		1.7689	3.7803	3.1262	3.7728	4.3408	2.5623	3.7764
H9	2.1881	2.8933	1.0906	2.7712	3.4866	4.0203	1.7671	1.7689		3.1262	3.7803	2.5623	3.7764	3.7728	4.3408
H10	2.1726	3.7650	2.7777	1.0935	2.7674	3.9356	2.5670	3.7803	3.1262		2.5537	1.7712	1.7659	3.7694	3.1199
H11	2.1726	3.7650	2.7777	2.7674	1.0935	3.9356	2.5670	3.1262	3.7803	2.5537		3.7694	3.1199	1.7712	1.7659
H12	2.1843	2.9679	2.7653	1.0896	3.4869	3.2828	3.1051	3.7728	2.5623	1.7712	3.7694		1.7666	4.3353	3.7882
H13	2.1881	3.0131	3.4876	1.0916	2.7834	2.6469	3.7731	4.3408	3.7764	1.7659	3.1199	1.7666		3.7882	2.5903
H14	2.1843	2.9679	2.7653	3.4869	1.0896	3.2828	3.1051	2.5623	3.7728	3.7694	1.7712	4.3353	3.7882		1.7666
H15	2.1881	3.0131	3.4876	2.7834	1.0916	2.6469	3.7731	3.7764	4.3408	3.1199	1.7659	3.7882	2.5903	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.934	C1	C3	H7	109.576
C1	C3	H8	111.266	C1	C3	H9	111.266
C1	C4	H10	109.922	C1	C4	H12	111.080
C1	C4	H13	111.256	C1	C5	H11	109.922
C1	C5	H14	111.080	C1	C5	H15	111.256
S2	C1	C3	105.682	S2	C1	C4	110.287
S2	C1	C5	110.287	C3	C1	C4	110.068
C3	C1	C5	110.068	C4	C1	C5	110.353
H7	C3	H8	108.119	H7	C3	H9	108.119
H8	C3	H9	108.388	H10	C4	H12	108.462
H10	C4	H13	107.836	H11	C5	H14	108.462
H11	C5	H15	107.836	H12	C4	H13	108.179
H14	C5	H15	108.179

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

using model chemistry: HF/CEP-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	0.051
2	S	-0.194
3	C	-0.384
4	C	-0.352
5	C	-0.352
6	H	0.090
7	H	0.112
8	H	0.141
9	H	0.141
10	H	0.100
11	H	0.100
12	H	0.148
13	H	0.125
14	H	0.148
15	H	0.125

	x	y	z	Total
	1.739	-0.957	0.000	1.985
CHELPG
AIM
ESP

	x	y	z
x	9.657	0.089	0.000
y	0.089	8.062	0.000
z	0.000	0.000	7.311

<r²>	125.910
(<r²>)^1/2	11.221

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

using model chemistry: HF/CEP-31G*

States and conformations

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