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	-556.736128
Energy at 298.15K	-556.746833
HF Energy	-556.736128
Nuclear repulsion energy	244.257408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3001	25.53
2	A'	3086	2984	31.61
3	A'	3076	2975	34.91
4	A'	3025	2925	27.83
5	A'	3015	2915	35.98
6	A'	2671	2583	4.68
7	A'	1516	1466	7.93
8	A'	1502	1452	10.69
9	A'	1489	1440	0.26
10	A'	1432	1385	0.54
11	A'	1402	1356	9.23
12	A'	1249	1208	1.03
13	A'	1194	1155	41.52
14	A'	1058	1023	1.33
15	A'	938	907	0.60
16	A'	875	846	2.51
17	A'	812	785	1.74
18	A'	578	559	4.96
19	A'	391	379	0.69
20	A'	364	352	0.34
21	A'	292	283	0.39
22	A'	276	267	0.32
23	A"	3101	2999	25.15
24	A"	3095	2993	6.52
25	A"	3071	2970	1.20
26	A"	3010	2911	17.65
27	A"	1503	1454	9.77
28	A"	1486	1437	0.08
29	A"	1478	1429	0.00
30	A"	1403	1357	10.36
31	A"	1235	1195	3.24
32	A"	1047	1013	0.14
33	A"	970	938	0.01
34	A"	931	900	0.04
35	A"	399	386	0.22
36	A"	299	289	1.61
37	A"	273	264	0.18
38	A"	243	235	5.10
39	A"	198	191	7.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.352	-0.011	0.000
S2	-1.506	0.096	0.000
C3	0.836	1.444	0.000
C4	0.836	-0.735	1.260
C5	0.836	-0.735	-1.260
H6	-1.749	-1.225	0.000
H7	1.927	1.466	0.000
H8	0.487	1.978	-0.884
H9	0.487	1.978	0.884
H10	1.929	-0.762	1.279
H11	1.929	-0.762	-1.279
H12	0.489	-0.231	2.161
H13	0.477	-1.764	1.288
H14	0.489	-0.231	-2.161
H15	0.477	-1.764	-1.288

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8605	1.5331	1.5311	1.5311	2.4261	2.1598	2.1813	2.1813	2.1645	2.1645	2.1762	2.1788	2.1762	2.1788
S2	1.8605		2.7015	2.7855	2.7855	1.3433	3.6963	2.8804	2.8804	3.7637	3.7637	2.9587	3.0083	2.9587	3.0083
C3	1.5331	2.7015		2.5161	2.5161	3.7151	1.0918	1.0904	1.0904	2.7734	2.7734	2.7555	3.4751	2.7555	3.4751
C4	1.5311	2.7855	2.5161		2.5190	2.9168	2.7606	3.4751	2.7610	1.0935	2.7635	1.0892	1.0906	3.4745	2.7708
C5	1.5311	2.7855	2.5161	2.5190		2.9168	2.7606	2.7610	3.4751	2.7635	1.0935	3.4745	2.7708	1.0892	1.0906
H6	2.4261	1.3433	3.7151	2.9168	2.9168		4.5560	4.0055	4.0055	3.9211	3.9211	3.2657	2.6275	3.2657	2.6275
H7	2.1598	3.6963	1.0918	2.7606	2.7606	4.5560		1.7657	1.7657	2.5684	2.5684	3.1012	3.7678	3.1012	3.7678
H8	2.1813	2.8804	1.0904	3.4751	2.7610	4.0055	1.7657		1.7679	3.7765	3.1211	3.7617	4.3271	2.5517	3.7643
H9	2.1813	2.8804	1.0904	2.7610	3.4751	4.0055	1.7657	1.7679		3.1211	3.7765	2.5517	3.7643	3.7617	4.3271
H10	2.1645	3.7637	2.7734	1.0935	2.7635	3.9211	2.5684	3.7765	3.1211		2.5571	1.7701	1.7644	3.7661	3.1144
H11	2.1645	3.7637	2.7734	2.7635	1.0935	3.9211	2.5684	3.1211	3.7765	2.5571		3.7661	3.1144	1.7701	1.7644
H12	2.1762	2.9587	2.7555	1.0892	3.4745	3.2657	3.1012	3.7617	2.5517	1.7701	3.7661		1.7644	4.3214	3.7740
H13	2.1788	3.0083	3.4751	1.0906	2.7708	2.6275	3.7678	4.3271	3.7643	1.7644	3.1144	1.7644		3.7740	2.5756
H14	2.1762	2.9587	2.7555	3.4745	1.0892	3.2657	3.1012	2.5517	3.7617	3.7661	1.7701	4.3214	3.7740		1.7644
H15	2.1788	3.0083	3.4751	2.7708	1.0906	2.6275	3.7678	3.7643	4.3271	3.1144	1.7644	3.7740	2.5756	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.129	C1	C3	H7	109.589
C1	C3	H8	111.379	C1	C3	H9	111.379
C1	C4	H10	110.000	C1	C4	H12	111.185
C1	C4	H13	111.307	C1	C5	H11	110.000
C1	C5	H14	111.185	C1	C5	H15	111.307
S2	C1	C3	105.102	S2	C1	C4	110.054
S2	C1	C5	110.054	C3	C1	C4	110.397
C3	C1	C5	110.397	C4	C1	C5	110.699
H7	C3	H8	108.026	H7	C3	H9	108.026
H8	C3	H9	108.323	H10	C4	H12	108.382
H10	C4	H13	107.771	H11	C5	H14	108.382
H11	C5	H15	107.771	H12	C4	H13	108.078
H14	C5	H15	108.078

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.336
2	S	-0.311
3	C	-0.262
4	C	-0.299
5	C	-0.299
6	H	0.131
7	H	0.160
8	H	0.157
9	H	0.157
10	H	0.156
11	H	0.156
12	H	0.151
13	H	0.144
14	H	0.151
15	H	0.144

	x	y	z	Total
	1.602	-0.666	0.000	1.735
CHELPG
AIM
ESP

	x	y	z
x	11.955	0.063	0.000
y	0.063	10.408	0.000
z	0.000	0.000	10.459

<r²>	165.977
(<r²>)^1/2	12.883

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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