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	-556.659896
Energy at 298.15K	-556.670711
Nuclear repulsion energy	237.389254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3006	23.49
2	A	3145	3001	26.07
3	A	3126	2983	47.29
4	A	3117	2975	34.59
5	A	3079	2939	22.23
6	A	3063	2923	7.79
7	A	3057	2918	23.74
8	A	3050	2911	38.81
9	A	3036	2898	23.69
10	A	2653	2532	10.78
11	A	1529	1459	7.57
12	A	1518	1448	14.52
13	A	1516	1447	2.89
14	A	1512	1443	10.17
15	A	1496	1428	1.90
16	A	1430	1364	13.97
17	A	1426	1361	1.66
18	A	1396	1332	1.33
19	A	1348	1286	12.14
20	A	1320	1260	0.28
21	A	1290	1231	3.43
22	A	1195	1141	1.46
23	A	1141	1089	4.08
24	A	1134	1082	10.96
25	A	1056	1008	0.25
26	A	1020	973	8.41
27	A	984	939	4.36
28	A	887	846	6.65
29	A	866	826	4.59
30	A	796	760	7.80
31	A	621	593	4.55
32	A	460	439	0.42
33	A	380	363	1.01
34	A	335	320	0.92
35	A	262	250	0.36
36	A	235	225	1.54
37	A	220	210	4.90
38	A	210	201	14.25
39	A	113	108	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.976	-1.205	-0.006
H2	1.211	-0.987	1.306
C3	1.205	1.561	-0.017
H4	1.403	1.607	1.058
H5	0.791	2.529	-0.317
C6	0.232	0.440	-0.344
H7	0.079	0.407	-1.428
C8	-1.122	0.631	0.338
H9	-1.444	1.662	0.147
H10	-0.985	0.557	1.423
C11	-2.208	-0.329	-0.118
H12	-2.396	-0.232	-1.191
H13	-1.930	-1.366	0.077
H14	-3.149	-0.129	0.399
H15	2.158	1.421	-0.527

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3503	2.7757	3.0364	3.7511	1.8367	2.3293	2.8088	3.7547	2.9988	3.3048	3.7047	2.9119	4.2824	2.9270
H2	1.3503		2.8711	2.6127	3.8948	2.3907	3.2708	2.9989	3.9250	2.6866	3.7616	4.4513	3.3937	4.5346	3.1716
C3	2.7757	2.8711		1.0936	1.0941	1.5206	2.1431	2.5309	2.6558	2.8069	3.9031	4.1909	4.2899	4.6889	1.0901
H4	3.0364	2.6127	1.0936		1.7648	2.1678	3.0615	2.8010	2.9898	2.6342	4.2629	4.7826	4.5724	4.9159	1.7652
H5	3.7511	3.8948	1.0941	1.7648		2.1627	2.4988	2.7732	2.4418	3.1735	4.1477	4.3064	4.7671	4.8062	1.7714
C6	1.8367	2.3907	1.5206	2.1678	2.1627		1.0952	1.5275	2.1311	2.1487	2.5683	2.8416	2.8476	3.5077	2.1700
H7	2.3293	3.2708	2.1431	3.0615	2.4988	1.0952		2.1469	2.5243	3.0467	2.7364	2.5669	3.0725	3.7474	2.4831
C8	2.8088	2.9989	2.5309	2.8010	2.7732	1.5275	2.1469		1.0969	1.0963	1.5198	2.1694	2.1695	2.1656	3.4830
H9	3.7547	3.9250	2.6558	2.9898	2.4418	2.1311	2.5243	1.0969		1.7494	2.1487	2.5064	3.0668	2.4852	3.6724
H10	2.9988	2.6866	2.8069	2.6342	3.1735	2.1487	3.0467	1.0963	1.7494		2.1579	3.0737	2.5301	2.4900	3.7988
C11	3.3048	3.7616	3.9031	4.2629	4.1477	2.5683	2.7364	1.5198	2.1487	2.1579		1.0936	1.0908	1.0920	4.7221
H12	3.7047	4.4513	4.1909	4.7826	4.3064	2.8416	2.5669	2.1694	2.5064	3.0737	1.0936		1.7635	1.7626	4.8906
H13	2.9119	3.3937	4.2899	4.5724	4.7671	2.8476	3.0725	2.1695	3.0668	2.5301	1.0908	1.7635		1.7661	4.9846
H14	4.2824	4.5346	4.6889	4.9159	4.8062	3.5077	3.7474	2.1656	2.4852	2.4900	1.0920	1.7626	1.7661		5.6059
H15	2.9270	3.1716	1.0901	1.7652	1.7714	2.1700	2.4831	3.4830	3.6724	3.7988	4.7221	4.8906	4.9846	5.6059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.188	S1	C6	H7	102.236
S1	C6	C8	112.891	H2	S1	C6	96.003
C3	C6	H7	108.937	C3	C6	C8	112.261
H4	C3	H5	107.542	H4	C3	C6	110.980
H4	C3	H15	107.868	H5	C3	C6	110.551
H5	C3	H15	108.388	C6	C3	H15	111.373
C6	C8	H9	107.455	C6	C8	H10	108.847
C6	C8	C11	114.876	H7	C6	C8	108.767
C8	C11	H12	111.172	C8	C11	H13	111.345
C8	C11	H14	110.969	H9	C8	H10	105.815
H9	C8	C11	109.336	H10	C8	C11	110.096
H12	C11	H13	107.663	H12	C11	H14	107.505
H13	C11	H14	108.017

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

using model chemistry: mPW1PW91/6-311G*

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	-0.113
2	H	0.149
3	C	-0.625
4	H	0.221
5	H	0.224
6	C	-0.441
7	H	0.258
8	C	-0.410
9	H	0.221
10	H	0.219
11	C	-0.652
12	H	0.217
13	H	0.255
14	H	0.224
15	H	0.253

	x	y	z	Total
	-0.657	1.682	0.550	1.887
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	187.820
(<r²>)^1/2	13.705

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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