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	-595.982728
Energy at 298.15K
HF Energy	-595.982728
Nuclear repulsion energy	302.322613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	2981	58.55
2	A'	3117	2980	65.99
3	A'	3092	2956	19.49
4	A'	3054	2920	26.68
5	A'	3044	2910	15.97
6	A'	3040	2906	7.03
7	A'	2718	2599	4.60
8	A'	1517	1450	8.93
9	A'	1509	1443	13.11
10	A'	1489	1423	0.87
11	A'	1483	1417	5.75
12	A'	1433	1370	8.52
13	A'	1396	1335	0.44
14	A'	1357	1297	16.22
15	A'	1266	1210	6.61
16	A'	1217	1164	2.47
17	A'	1154	1103	2.01
18	A'	1031	985	0.55
19	A'	992	949	1.29
20	A'	877	838	0.51
21	A'	790	755	1.97
22	A'	769	735	4.99
23	A'	539	515	0.72
24	A'	389	372	0.35
25	A'	253	242	1.03
26	A'	241	231	0.08
27	A'	185	177	1.71
28	A"	3150	3011	12.76
29	A"	3116	2979	14.19
30	A"	3111	2974	10.20
31	A"	3087	2951	14.13
32	A"	3041	2907	32.87
33	A"	1497	1431	1.13
34	A"	1493	1427	0.50
35	A"	1416	1354	12.01
36	A"	1379	1318	0.39
37	A"	1323	1265	0.03
38	A"	1220	1166	2.95
39	A"	1102	1053	0.10
40	A"	985	942	0.04
41	A"	957	915	0.61
42	A"	934	893	0.10
43	A"	760	727	2.32
44	A"	369	352	0.00
45	A"	220	210	0.01
46	A"	101	97	2.81
47	A"	84	80	1.25
48	A"	102i	98i	16.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.604	-0.466	0.000
H2	2.538	0.104	0.000
S3	-2.127	1.404	0.000
H4	-3.251	0.672	0.000
C5	-0.936	0.017	0.000
C6	0.480	0.583	0.000
C7	1.604	-1.331	1.260
C8	1.604	-1.331	-1.260
H9	-1.113	-0.591	0.885
H10	-1.113	-0.591	-0.885
H11	0.598	1.226	-0.876
H12	0.598	1.226	0.876
H13	2.492	-1.963	-1.293
H14	2.492	-1.963	1.293
H15	0.736	-1.991	1.291
H16	0.736	-1.991	-1.291
H17	1.594	-0.719	2.163
H18	1.594	-0.719	-2.163

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0937	4.1738	4.9864	2.5859	1.5378	1.5278	1.5278	2.8600	2.8600	2.1543	2.1543	2.1683	2.1683	2.1782	2.1782	2.1777	2.1777
H2	1.0937		4.8427	5.8161	3.4750	2.1131	2.1251	2.1251	3.8196	3.8196	2.4056	2.4056	2.4387	2.4387	3.0496	3.0496	2.4991	2.4991
S3	4.1738	4.8427		1.3411	1.8283	2.7331	4.7946	4.7946	2.4065	2.4065	2.8683	2.8683	5.8607	5.8607	4.6245	4.6245	4.7993	4.7993
H4	4.9864	5.8161	1.3411		2.4052	3.7313	5.4005	5.4005	2.6358	2.6358	3.9861	3.9861	6.4492	6.4492	4.9643	4.9643	5.4848	5.4848
C5	2.5859	3.4750	1.8283	2.4052		1.5247	3.1395	3.1395	1.0876	1.0876	2.1409	2.1409	4.1648	4.1648	2.9139	2.9139	3.4092	3.4092
C6	1.5378	2.1131	2.7331	3.7313	1.5247		2.5520	2.5520	2.1667	2.1667	1.0930	1.0930	3.4934	3.4934	2.8903	2.8903	2.7594	2.7594
C7	1.5278	2.1251	4.7946	5.4005	3.1395	2.5520		2.5194	2.8406	3.5393	3.4796	2.7739	2.7756	1.0907	1.0914	2.7738	1.0912	3.4770
C8	1.5278	2.1251	4.7946	5.4005	3.1395	2.5520	2.5194		3.5393	2.8406	2.7739	3.4796	1.0907	2.7756	2.7738	1.0914	3.4770	1.0912
H9	2.8600	3.8196	2.4065	2.6358	1.0876	2.1667	2.8406	3.5393		1.7693	3.0539	2.4955	4.4293	3.8786	2.3539	3.1793	2.9962	4.0782
H10	2.8600	3.8196	2.4065	2.6358	1.0876	2.1667	3.5393	2.8406	1.7693		2.4955	3.0539	3.8786	4.4293	3.1793	2.3539	4.0782	2.9962
H11	2.1543	2.4056	2.8683	3.9861	2.1409	1.0930	3.4796	2.7739	3.0539	2.4955		1.7516	3.7324	4.2965	3.8805	3.2461	3.7426	2.5356
H12	2.1543	2.4056	2.8683	3.9861	2.1409	1.0930	2.7739	3.4796	2.4955	3.0539	1.7516		4.2965	3.7324	3.2461	3.8805	2.5356	3.7426
H13	2.1683	2.4387	5.8607	6.4492	4.1648	3.4934	2.7756	1.0907	4.4293	3.8786	3.7324	4.2965		2.5857	3.1240	1.7565	3.7814	1.7643
H14	2.1683	2.4387	5.8607	6.4492	4.1648	3.4934	1.0907	2.7756	3.8786	4.4293	4.2965	3.7324	2.5857		1.7565	3.1240	1.7643	3.7814
H15	2.1782	3.0496	4.6245	4.9643	2.9139	2.8903	1.0914	2.7738	2.3539	3.1793	3.8805	3.2461	3.1240	1.7565		2.5812	1.7653	3.7793
H16	2.1782	3.0496	4.6245	4.9643	2.9139	2.8903	2.7738	1.0914	3.1793	2.3539	3.2461	3.8805	1.7565	3.1240	2.5812		3.7793	1.7653
H17	2.1777	2.4991	4.7993	5.4848	3.4092	2.7594	1.0912	3.4770	2.9962	4.0782	3.7426	2.5356	3.7814	1.7643	1.7653	3.7793		4.3260
H18	2.1777	2.4991	4.7993	5.4848	3.4092	2.7594	3.4770	1.0912	4.0782	2.9962	2.5356	3.7426	1.7643	3.7814	3.7793	1.7653	4.3260

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

using model chemistry: wB97X-D/cc-pVTZ

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

All results from a given calculation for C5H12S (1-Butanethiol, 3-methyl-)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)