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	-548.636247
Energy at 298.15K	-548.647198
Nuclear repulsion energy	237.169210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3757	3068	1.15
2	A	3752	3064	2.18
3	A	3751	3063	1.20
4	A	3745	3058	1.91
5	A	3713	3032	2.81
6	A	3642	2973	2.31
7	A	3600	2939	4.31
8	A	3571	2916	2.44
9	A	3564	2910	2.17
10	A	3272	2672	18.69
11	A	1848	1509	0.63
12	A	1838	1501	0.53
13	A	1834	1498	2.04
14	A	1833	1497	2.10
15	A	1826	1491	0.76
16	A	1742	1422	0.16
17	A	1735	1417	0.86
18	A	1686	1377	1.40
19	A	1614	1318	12.71
20	A	1576	1287	11.40
21	A	1523	1244	0.93
22	A	1413	1154	1.16
23	A	1350	1102	12.41
24	A	1321	1079	5.58
25	A	1232	1006	0.29
26	A	1206	984	4.53
27	A	1163	950	2.13
28	A	1117	912	8.34
29	A	1044	853	1.28
30	A	942	769	3.55
31	A	798	652	0.04
32	A	514	420	0.42
33	A	433	354	0.75
34	A	364	297	1.47
35	A	266	217	0.15
36	A	247	201	9.50
37	A	242	197	3.47
38	A	220	180	0.22
39	A	117	95	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.933	-1.229	-0.002
H2	1.086	-1.024	1.304
C3	1.266	1.539	-0.008
H4	1.454	1.571	1.062
H5	0.874	2.506	-0.310
C6	0.261	0.415	-0.357
H7	0.099	0.436	-1.434
C8	-1.106	0.678	0.334
H9	-1.412	1.699	0.114
H10	-0.984	0.608	1.413
C11	-2.218	-0.287	-0.120
H12	-2.397	-0.192	-1.187
H13	-1.942	-1.317	0.088
H14	-3.145	-0.068	0.402
H15	2.212	1.380	-0.516

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3305	2.7879	3.0405	3.7480	1.8109	2.3495	2.8120	3.7534	3.0091	3.2912	3.6838	2.8785	4.2593	2.9506
H2	1.3305		2.8847	2.6324	3.8872	2.3469	3.2562	2.9399	3.8824	2.6384	3.6725	4.3620	3.2767	4.4303	3.2183
C3	2.7879	2.8847		1.0864	1.0863	1.5478	2.1476	2.5460	2.6848	2.8188	3.9350	4.2190	4.2960	4.7117	1.0859
H4	3.0405	2.6324	1.0864		1.7588	2.1851	3.0586	2.8077	3.0215	2.6450	4.2822	4.7954	4.5636	4.9268	1.7604
H5	3.7480	3.8872	1.0863	1.7588		2.1797	2.4792	2.7702	2.4601	3.1657	4.1709	4.3291	4.7644	4.8246	1.7612
C6	1.8109	2.3469	1.5478	2.1851	2.1797		1.0898	1.5536	2.1609	2.1726	2.5873	2.8496	2.8371	3.5222	2.1829
H7	2.3495	3.2562	2.1476	3.0586	2.4792	1.0898		2.1529	2.5048	3.0514	2.7605	2.5857	3.0913	3.7613	2.4899
C8	2.8120	2.9399	2.5460	2.8077	2.7702	1.5536	2.1529		1.0888	1.0890	1.5408	2.1758	2.1767	2.1720	3.4962
H9	3.7534	3.8824	2.6848	3.0215	2.4601	2.1609	2.5048	1.0888		1.7501	2.1569	2.4977	3.0625	2.4919	3.6919
H10	3.0091	2.6384	2.8188	2.6450	3.1657	2.1726	3.0514	1.0890	1.7501		2.1625	3.0655	2.5262	2.4798	3.8120
C11	3.2912	3.6725	3.9350	4.2822	4.1709	2.5873	2.7605	1.5408	2.1569	2.1625		1.0859	1.0855	1.0858	4.7501
H12	3.6838	4.3620	4.2190	4.7954	4.3291	2.8496	2.5857	2.1758	2.4977	3.0655	1.0859		1.7595	1.7601	4.9158
H13	2.8785	3.2767	4.2960	4.5636	4.7644	2.8371	3.0913	2.1767	3.0625	2.5262	1.0855	1.7595		1.7617	4.9897
H14	4.2593	4.4303	4.7117	4.9268	4.8246	3.5222	3.7613	2.1720	2.4919	2.4798	1.0858	1.7601	1.7617		5.6244
H15	2.9506	3.2183	1.0859	1.7604	1.7612	2.1829	2.4899	3.4962	3.6919	3.8120	4.7501	4.9158	4.9897	5.6244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.969	S1	C6	H7	105.471
S1	C6	C8	113.171	H2	S1	C6	95.455
C3	C6	H7	107.755	C3	C6	C8	110.350
H4	C3	H5	108.093	H4	C3	C6	110.873
H4	C3	H15	108.259	H5	C3	C6	110.451
H5	C3	H15	108.343	C6	C3	H15	110.728
C6	C8	H9	108.444	C6	C8	H10	109.338
C6	C8	C11	113.461	H7	C6	C8	107.777
C8	C11	H12	110.658	C8	C11	H13	110.759
C8	C11	H14	110.363	H9	C8	H10	106.957
H9	C8	C11	109.005	H10	C8	C11	109.427
H12	C11	H13	108.248	H12	C11	H14	108.279
H13	C11	H14	108.452

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

using model chemistry: HF/STO-3G

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	S	0.100
2	H	-0.046
3	C	-0.182
4	H	0.055
5	H	0.059
6	C	-0.108
7	H	0.058
8	C	-0.098
9	H	0.054
10	H	0.049
11	C	-0.181
12	H	0.057
13	H	0.064
14	H	0.058
15	H	0.062

	x	y	z	Total
	-0.247	0.849	0.449	0.991
CHELPG
AIM
ESP

	x	y	z
x	3.884	-0.401	0.264
y	-0.401	4.473	-0.270
z	0.264	-0.270	4.124

<r²>	185.871
(<r²>)^1/2	13.633

All results from a given calculation for CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)