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	-551.910881
Energy at 298.15K	-551.921780
Nuclear repulsion energy	237.247408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3035	6.11
2	A	3077	3027	9.87
3	A	3061	3011	15.90
4	A	3046	2996	14.49
5	A	3020	2970	2.23
6	A	2994	2945	8.43
7	A	2982	2933	16.49
8	A	2971	2922	13.35
9	A	2955	2907	12.22
10	A	2379	2340	23.58
11	A	1511	1486	10.51
12	A	1492	1468	16.93
13	A	1490	1466	6.99
14	A	1486	1462	19.29
15	A	1469	1445	4.74
16	A	1397	1375	18.55
17	A	1395	1372	34.97
18	A	1345	1323	1.64
19	A	1304	1282	8.66
20	A	1290	1268	0.91
21	A	1245	1225	3.12
22	A	1180	1161	2.94
23	A	1132	1113	2.93
24	A	1109	1091	8.52
25	A	1051	1033	0.66
26	A	1008	992	20.00
27	A	984	968	10.77
28	A	864	850	4.26
29	A	845	831	10.19
30	A	793	780	19.04
31	A	592	582	8.52
32	A	467	459	0.41
33	A	379	373	1.43
34	A	326	321	3.29
35	A	266	261	12.57
36	A	261	257	7.88
37	A	239	235	3.14
38	A	232	228	6.73
39	A	139	137	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.901	-1.248	-0.005
H2	1.034	-0.993	1.356
C3	1.268	1.515	0.003
H4	1.427	1.499	1.099
H5	0.918	2.527	-0.276
C6	0.235	0.481	-0.381
H7	0.086	0.453	-1.477
C8	-1.093	0.702	0.318
H9	-1.421	1.739	0.097
H10	-0.922	0.648	1.414
C11	-2.160	-0.293	-0.104
H12	-2.381	-0.189	-1.183
H13	-1.785	-1.318	0.069
H14	-3.098	-0.147	0.459
H15	2.234	1.318	-0.490

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3916	2.7870	3.0071	3.7848	1.8903	2.3924	2.8079	3.7851	2.9885	3.2081	3.6435	2.6875	4.1730	2.9317
H2	1.3916		2.8587	2.5358	3.8815	2.4139	3.3190	2.9115	3.8832	2.5539	3.5813	4.3304	3.1156	4.3117	3.1917
C3	2.7870	2.8587		1.1071	1.1069	1.5111	2.1715	2.5169	2.7003	2.7453	3.8766	4.1976	4.1648	4.6931	1.1023
H4	3.0071	2.5358	1.1071		1.7902	2.1556	3.0866	2.7563	3.0289	2.5183	4.1860	4.7488	4.3941	4.8569	1.7914
H5	3.7848	3.8815	1.1069	1.7902		2.1599	2.5371	2.7802	2.4967	3.1261	4.1779	4.3682	4.7125	4.8802	1.7996
C6	1.8903	2.4139	1.5111	2.1556	2.1599		1.1065	1.5170	2.1343	2.1416	2.5318	2.8165	2.7416	3.4934	2.1697
H7	2.3924	3.3190	2.1715	3.0866	2.5371	1.1065		2.1617	2.5302	3.0672	2.7355	2.5653	3.0042	3.7734	2.5169
C8	2.8079	2.9115	2.5169	2.7563	2.7802	1.5170	2.1617		1.1100	1.1104	1.5182	2.1684	2.1492	2.1811	3.4787
H9	3.7851	3.8832	2.7003	3.0289	2.4967	2.1343	2.5302	1.1100		1.7815	2.1711	2.5050	3.0786	2.5491	3.7258
H10	2.9885	2.5539	2.7453	2.5183	3.1261	2.1416	3.0672	1.1104	1.7815		2.1726	3.0932	2.5327	2.5051	3.7461
C11	3.2081	3.5813	3.8766	4.1860	4.1779	2.5318	2.7355	1.5182	2.1711	2.1726		1.1057	1.1055	1.1031	4.6954
H12	3.6435	4.3304	4.1976	4.7488	4.3682	2.8165	2.5653	2.1684	2.5050	3.0932	1.1057		1.7881	1.7915	4.9031
H13	2.6875	3.1156	4.1648	4.3941	4.7125	2.7416	3.0042	2.1492	3.0786	2.5327	1.1055	1.7881		1.8015	4.8381
H14	4.1730	4.3117	4.6931	4.8569	4.8802	3.4934	3.7734	2.1811	2.5491	2.5051	1.1031	1.7915	1.8015		5.6096
H15	2.9317	3.1917	1.1023	1.7914	1.7996	2.1697	2.5169	3.4787	3.7258	3.7461	4.6954	4.9031	4.8381	5.6096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	109.539	S1	C6	H7	102.784
S1	C6	C8	110.511	H2	S1	C6	93.456
C3	C6	H7	111.171	C3	C6	C8	112.443
H4	C3	H5	107.922	H4	C3	C6	109.879
H4	C3	H15	108.351	H5	C3	C6	110.227
H5	C3	H15	109.099	C6	C3	H15	111.280
C6	C8	H9	107.659	C6	C8	H10	108.196
C6	C8	C11	113.057	H7	C6	C8	109.976
C8	C11	H12	110.483	C8	C11	H13	108.988
C8	C11	H14	111.644	H9	C8	H10	106.711
H9	C8	C11	110.437	H10	C8	C11	110.530
H12	C11	H13	107.927	H12	C11	H14	108.409
H13	C11	H14	109.310

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

using model chemistry: LSDA/3-21G

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	0.003
2	H	0.098
3	C	-0.600
4	H	0.212
5	H	0.221
6	C	-0.498
7	H	0.260
8	C	-0.402
9	H	0.222
10	H	0.208
11	C	-0.628
12	H	0.210
13	H	0.243
14	H	0.213
15	H	0.238

	x	y	z	Total
	-0.601	1.964	0.705	2.171
CHELPG
AIM
ESP

	x	y	z
x	8.491	-0.530	0.245
y	-0.530	9.082	-0.156
z	0.245	-0.156	7.698

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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