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	-556.558346
Energy at 298.15K	-556.568985
HF Energy	-556.558346
Nuclear repulsion energy	242.989199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3088	30.88
2	A'	3070	3070	32.24
3	A'	3058	3058	51.27
4	A'	2994	2994	27.49
5	A'	2983	2983	43.19
6	A'	2635	2635	22.80
7	A'	1501	1501	4.81
8	A'	1486	1486	6.45
9	A'	1471	1471	0.40
10	A'	1413	1413	0.22
11	A'	1382	1382	6.58
12	A'	1235	1235	1.63
13	A'	1173	1173	45.98
14	A'	1044	1044	1.62
15	A'	925	925	0.71
16	A'	864	864	3.76
17	A'	802	802	2.19
18	A'	563	563	6.82
19	A'	389	389	0.98
20	A'	360	360	0.88
21	A'	292	292	0.28
22	A'	277	277	0.79
23	A"	3087	3087	35.66
24	A"	3082	3082	4.69
25	A"	3052	3052	1.33
26	A"	2978	2978	23.12
27	A"	1488	1488	5.56
28	A"	1468	1468	0.37
29	A"	1460	1460	0.00
30	A"	1383	1383	5.16
31	A"	1222	1222	5.65
32	A"	1033	1033	0.03
33	A"	954	954	0.01
34	A"	918	918	0.18
35	A"	396	396	0.51
36	A"	296	296	2.85
37	A"	279	279	0.02
38	A"	249	249	7.46
39	A"	204	204	9.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.358	-0.007	0.000
S2	-1.517	0.090	0.000
C3	0.840	1.453	0.000
C4	0.840	-0.734	1.265
C5	0.840	-0.734	-1.265
H6	-1.728	-1.245	0.000
H7	1.939	1.473	0.000
H8	0.488	1.989	-0.891
H9	0.488	1.989	0.891
H10	1.940	-0.759	1.285
H11	1.940	-0.759	-1.285
H12	0.486	-0.227	2.170
H13	0.480	-1.772	1.288
H14	0.486	-0.227	-2.170
H15	0.480	-1.772	-1.288

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8768	1.5380	1.5362	1.5362	2.4255	2.1663	2.1898	2.1898	2.1726	2.1726	2.1849	2.1877	2.1849	2.1877
S2	1.8768		2.7225	2.7986	2.7986	1.3518	3.7223	2.9014	2.9014	3.7845	3.7845	2.9697	3.0185	2.9697	3.0185
C3	1.5380	2.7225		2.5265	2.5265	3.7251	1.0992	1.0976	1.0976	2.7846	2.7846	2.7672	3.4909	2.7672	3.4909
C4	1.5362	2.7986	2.5265		2.5292	2.9079	2.7713	3.4906	2.7707	1.1009	2.7767	1.0965	1.0984	3.4899	2.7785
C5	1.5362	2.7986	2.5265	2.5292		2.9079	2.7713	2.7707	3.4906	2.7767	1.1009	3.4899	2.7785	1.0965	1.0984
H6	2.4255	1.3518	3.7251	2.9079	2.9079		4.5650	4.0204	4.0204	3.9173	3.9173	3.2630	2.6101	3.2630	2.6101
H7	2.1663	3.7223	1.0992	2.7713	2.7713	4.5650		1.7790	1.7790	2.5755	2.5755	3.1165	3.7836	3.1165	3.7836
H8	2.1898	2.9014	1.0976	3.4906	2.7707	4.0204	1.7790		1.7822	3.7937	3.1326	3.7789	4.3459	2.5584	3.7811
H9	2.1898	2.9014	1.0976	2.7707	3.4906	4.0204	1.7790	1.7822		3.1326	3.7937	2.5584	3.7811	3.7789	4.3459
H10	2.1726	3.7845	2.7846	1.1009	2.7767	3.9173	2.5755	3.7937	3.1326		2.5691	1.7841	1.7770	3.7859	3.1264
H11	2.1726	3.7845	2.7846	2.7767	1.1009	3.9173	2.5755	3.1326	3.7937	2.5691		3.7859	3.1264	1.7841	1.7770
H12	2.1849	2.9697	2.7672	1.0965	3.4899	3.2630	3.1165	3.7789	2.5584	1.7841	3.7859		1.7787	4.3401	3.7870
H13	2.1877	3.0185	3.4909	1.0984	2.7785	2.6101	3.7836	4.3459	3.7811	1.7770	3.1264	1.7787		3.7870	2.5755
H14	2.1849	2.9697	2.7672	3.4899	1.0965	3.2630	3.1165	2.5584	3.7789	3.7859	1.7841	4.3401	3.7870		1.7787
H15	2.1877	3.0185	3.4909	2.7785	1.0984	2.6101	3.7836	3.7811	4.3459	3.1264	1.7770	3.7870	2.5755	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.031	C1	C3	H7	109.333
C1	C3	H8	111.271	C1	C3	H9	111.271
C1	C4	H10	109.842	C1	C4	H12	111.075
C1	C4	H13	111.184	C1	C5	H11	109.842
C1	C5	H14	111.075	C1	C5	H15	111.184
S2	C1	C3	105.306	S2	C1	C4	109.759
S2	C1	C5	109.759	C3	C1	C4	110.533
C3	C1	C5	110.533	C4	C1	C5	110.809
H7	C3	H8	108.154	H7	C3	H9	108.154
H8	C3	H9	108.556	H10	C4	H12	108.564
H10	C4	H13	107.800	H11	C5	H14	108.564
H11	C5	H15	107.800	H12	C4	H13	108.274
H14	C5	H15	108.274

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

using model chemistry: B97D3/6-31G**

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	-0.123
2	S	-0.064
3	C	-0.319
4	C	-0.299
5	C	-0.299
6	H	0.056
7	H	0.114
8	H	0.125
9	H	0.125
10	H	0.108
11	H	0.108
12	H	0.126
13	H	0.108
14	H	0.126
15	H	0.108

	x	y	z	Total
	1.646	-0.805	0.000	1.833
CHELPG
AIM
ESP

	x	y	z
x	10.294	0.117	0.000
y	0.117	8.777	0.000
z	0.000	0.000	8.134

<r²>	166.637
(<r²>)^1/2	12.909

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

using model chemistry: B97D3/6-31G**

States and conformations

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