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	-553.823358
Energy at 298.15K
HF Energy	-553.823358
Nuclear repulsion energy	219.728775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3005	33.75
2	A'	3096	2988	20.53
3	A'	3058	2951	21.91
4	A'	3048	2941	18.68
5	A'	3041	2935	11.46
6	A'	2449	2363	43.56
7	A'	1573	1518	7.98
8	A'	1559	1505	3.09
9	A'	1549	1495	0.72
10	A'	1534	1480	3.53
11	A'	1463	1412	3.68
12	A'	1402	1353	3.93
13	A'	1370	1322	11.20
14	A'	1287	1241	29.36
15	A'	1144	1104	6.07
16	A'	1051	1014	2.85
17	A'	1013	977	1.60
18	A'	924	891	2.31
19	A'	824	795	2.90
20	A'	690	666	8.91
21	A'	394	380	1.45
22	A'	315	304	2.15
23	A'	152	147	2.14
24	A"	3160	3049	20.93
25	A"	3116	3007	50.78
26	A"	3097	2988	2.38
27	A"	3068	2960	2.41
28	A"	1568	1512	8.76
29	A"	1374	1326	0.04
30	A"	1351	1303	0.61
31	A"	1264	1220	0.69
32	A"	1105	1066	0.09
33	A"	949	916	2.46
34	A"	811	783	0.02
35	A"	760	733	7.06
36	A"	248	239	0.01
37	A"	177	171	23.96
38	A"	115	111	4.77
39	A"	96	92	2.18

Atom	x (Å)	y (Å)	z (Å)
S1	1.374	-1.919	0.000
C2	-0.295	-0.972	0.000
C3	0.000	0.534	0.000
C4	-1.305	1.365	0.000
C5	-1.016	2.882	0.000
H6	0.836	-3.186	0.000
H7	-0.847	-1.264	0.896
H8	-0.847	-1.264	-0.896
H9	0.595	0.788	-0.886
H10	0.595	0.788	0.886
H11	-1.900	1.103	0.884
H12	-1.900	1.103	-0.884
H13	-1.948	3.457	0.000
H14	-0.438	3.163	0.888
H15	-0.438	3.163	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9195	2.8113	4.2377	5.3627	1.3763	2.4829	2.4829	2.9528	2.9528	4.5423	4.5423	6.3198	5.4681	5.4681
C2	1.9195		1.5340	2.5451	3.9202	2.4864	1.0916	1.0916	2.1617	2.1617	2.7678	2.7678	4.7273	4.2315	4.2315
C3	2.8113	1.5340		1.5468	2.5585	3.8122	2.1794	2.1794	1.0967	1.0967	2.1715	2.1715	3.5132	2.8098	2.8098
C4	4.2377	2.5451	1.5468		1.5442	5.0289	2.8143	2.8143	2.1736	2.1736	1.0977	1.0977	2.1893	2.1848	2.1848
C5	5.3627	3.9202	2.5585	1.5442		6.3439	4.2445	4.2445	2.7862	2.7862	2.1743	2.1743	1.0954	1.0961	1.0961
H6	1.3763	2.4864	3.8122	5.0289	6.3439		2.7072	2.7072	4.0783	4.0783	5.1634	5.1634	7.2029	6.5361	6.5361
H7	2.4829	1.0916	2.1794	2.8143	4.2445	2.7072		1.7910	3.0758	2.5076	2.5903	3.1428	4.9298	4.4458	4.7901
H8	2.4829	1.0916	2.1794	2.8143	4.2445	2.7072	1.7910		2.5076	3.0758	3.1428	2.5903	4.9298	4.7901	4.4458
H9	2.9528	2.1617	1.0967	2.1736	2.7862	4.0783	3.0758	2.5076		1.7713	3.0750	2.5144	3.7915	3.1391	2.5901
H10	2.9528	2.1617	1.0967	2.1736	2.7862	4.0783	2.5076	3.0758	1.7713		2.5144	3.0750	3.7915	2.5901	3.1391
H11	4.5423	2.7678	2.1715	1.0977	2.1743	5.1634	2.5903	3.1428	3.0750	2.5144		1.7688	2.5155	2.5262	3.0858
H12	4.5423	2.7678	2.1715	1.0977	2.1743	5.1634	3.1428	2.5903	2.5144	3.0750	1.7688		2.5155	3.0858	2.5262
H13	6.3198	4.7273	3.5132	2.1893	1.0954	7.2029	4.9298	4.9298	3.7915	3.7915	2.5155	2.5155		1.7760	1.7760
H14	5.4681	4.2315	2.8098	2.1848	1.0961	6.5361	4.4458	4.7901	3.1391	2.5901	2.5262	3.0858	1.7760		1.7756
H15	5.4681	4.2315	2.8098	2.1848	1.0961	6.5361	4.7901	4.4458	2.5901	3.1391	3.0858	2.5262	1.7760	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.471	S1	C2	H7	107.912
S1	C2	H8	107.912	C2	S1	H6	96.560
C2	C3	C4	111.402	C2	C3	H9	109.387
C2	C3	H10	109.387	C3	C2	H7	111.090
C3	C2	H8	111.090	C3	C4	C5	111.729
C3	C4	H11	109.218	C3	C4	H12	109.218
C4	C3	H9	109.439	C4	C3	H10	109.439
C4	C5	H13	110.930	C4	C5	H14	110.539
C4	C5	H15	110.539	C5	C4	H11	109.613
C5	C4	H12	109.613	H7	C2	H8	110.241
H9	C3	H10	107.710	H11	C4	H12	107.346
H13	C5	H14	108.277	H13	C5	H15	108.277
H14	C5	H15	108.187

All results from a given calculation for C₄H₉SH (1-Butanethiol)

using model chemistry: B3LYPultrafine/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	0.000
2	C	-0.592
3	C	-0.367
4	C	-0.376
5	C	-0.551
6	H	0.069
7	H	0.227
8	H	0.227
9	H	0.208
10	H	0.208
11	H	0.189
12	H	0.189
13	H	0.190
14	H	0.190
15	H	0.190

	x	y	z	Total
	-2.105	0.304	0.000	2.127
CHELPG
AIM
ESP

	x	y	z
x	8.473	-1.519	0.000
y	-1.519	10.367	0.000
z	0.000	0.000	6.312

<r²>	269.909
(<r²>)^1/2	16.429

All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₄H₉SH (1-Butanethiol)