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	-550.175951
Energy at 298.15K	-550.186267
Nuclear repulsion energy	232.347073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3373	3120	4.50
2	A	3369	3117	3.32
3	A	3367	3115	2.62
4	A	3359	3107	4.26
5	A	3321	3073	4.43
6	A	3250	3007	4.70
7	A	3220	2979	6.57
8	A	3205	2965	5.71
9	A	3199	2960	4.40
10	A	2837	2625	35.89
11	A	1655	1531	2.10
12	A	1645	1522	0.77
13	A	1639	1517	3.80
14	A	1637	1514	3.06
15	A	1626	1504	0.55
16	A	1523	1409	0.67
17	A	1517	1404	0.92
18	A	1456	1347	1.25
19	A	1406	1301	11.66
20	A	1385	1281	9.24
21	A	1345	1244	0.29
22	A	1236	1144	0.61
23	A	1182	1094	11.99
24	A	1143	1058	7.85
25	A	1067	987	0.98
26	A	1053	974	6.22
27	A	1020	943	4.39
28	A	982	909	5.56
29	A	890	824	2.93
30	A	839	776	5.82
31	A	679	628	0.15
32	A	451	417	0.18
33	A	382	354	0.47
34	A	316	292	1.62
35	A	244	226	9.36
36	A	237	219	0.49
37	A	214	198	0.02
38	A	185	172	0.37
39	A	113	105	0.09

Atom	x (Å)	y (Å)	z (Å)
S1	0.920	-1.275	-0.001
H2	1.061	-1.033	1.346
C3	1.320	1.556	-0.002
H4	1.506	1.580	1.091
H5	0.939	2.552	-0.309
C6	0.275	0.431	-0.367
H7	0.120	0.450	-1.471
C8	-1.123	0.726	0.325
H9	-1.432	1.764	0.071
H10	-0.998	0.682	1.430
C11	-2.245	-0.277	-0.115
H12	-2.470	-0.163	-1.195
H13	-1.909	-1.319	0.063
H14	-3.176	-0.097	0.458
H15	2.285	1.375	-0.517

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3763	2.8593	3.1128	3.8398	1.8605	2.4032	2.8779	3.8439	3.0913	3.3203	3.7620	2.8295	4.2867	3.0255
H2	1.3763		2.9299	2.6623	3.9504	2.3866	3.3194	2.9840	3.9581	2.6810	3.6928	4.4365	3.2479	4.4294	3.2810
C3	2.8593	2.9299		1.1093	1.1098	1.5783	2.1952	2.6000	2.7605	2.8613	4.0096	4.3291	4.3232	4.8124	1.1088
H4	3.1128	2.6623	1.1093		1.7970	2.2280	3.1244	2.8686	3.1162	2.6824	4.3560	4.9069	4.5960	5.0143	1.7983
H5	3.8398	3.9504	1.1098	1.7970		2.2235	2.5373	2.8262	2.5272	3.2057	4.2634	4.4473	4.8199	4.9543	1.7998
C6	1.8605	2.3866	1.5783	2.2280	2.2235		1.1146	1.5868	2.2096	2.2163	2.6290	2.9278	2.8308	3.5874	2.2259
H7	2.4032	3.3194	2.1952	3.1244	2.5373	1.1146		2.2011	2.5521	3.1174	2.8212	2.6763	3.0980	3.8585	2.5398
C8	2.8779	2.9840	2.6000	2.8686	2.8262	1.5868	2.2011		1.1131	1.1129	1.5679	2.2171	2.2062	2.2166	3.5693
H9	3.8439	3.9581	2.7605	3.1162	2.5272	2.2096	2.5521	1.1131		1.7911	2.2050	2.5287	3.1199	2.5806	3.7830
H10	3.0913	2.6810	2.8613	2.6824	3.2057	2.2163	3.1174	1.1129	1.7911		2.2045	3.1255	2.5883	2.5090	3.8793
C11	3.3203	3.6928	4.0096	4.3560	4.2634	2.6290	2.8212	1.5679	2.2050	2.2045		1.1086	1.1093	1.1085	4.8381
H12	3.7620	4.4365	4.3291	4.9069	4.4473	2.9278	2.6763	2.2171	2.5287	3.1255	1.1086		1.7980	1.7986	5.0433
H13	2.8295	3.2479	4.3232	4.5960	4.8199	2.8308	3.0980	2.2062	3.1199	2.5883	1.1093	1.7980		1.8041	5.0178
H14	4.2867	4.4294	4.8124	5.0143	4.9543	3.5874	3.8585	2.2166	2.5806	2.5090	1.1085	1.7986	1.8041		5.7396
H15	3.0255	3.2810	1.1088	1.7983	1.7998	2.2259	2.5398	3.5693	3.7830	3.8793	4.8381	5.0433	5.0178	5.7396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	112.248	S1	C6	H7	104.975
S1	C6	C8	112.957	H2	S1	C6	93.811
C3	C6	H7	107.975	C3	C6	C8	110.467
H4	C3	H5	108.149	H4	C3	C6	110.785
H4	C3	H15	108.338	H5	C3	C6	110.401
H5	C3	H15	108.434	C6	C3	H15	110.649
C6	C8	H9	108.581	C6	C8	H10	109.100
C6	C8	C11	112.891	H7	C6	C8	107.859
C8	C11	H12	110.686	C8	C11	H13	109.800
C8	C11	H14	110.659	H9	C8	H10	107.149
H9	C8	C11	109.489	H10	C8	C11	109.463
H12	C11	H13	108.322	H12	C11	H14	108.440
H13	C11	H14	108.875

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

using model chemistry: BLYP/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	0.090
2	H	-0.030
3	C	-0.215
4	H	0.067
5	H	0.070
6	C	-0.124
7	H	0.070
8	C	-0.128
9	H	0.067
10	H	0.063
11	C	-0.215
12	H	0.068
13	H	0.074
14	H	0.070
15	H	0.073

	x	y	z	Total
	-0.144	0.699	0.391	0.814
CHELPG
AIM
ESP

	x	y	z
x	4.289	-0.368	0.243
y	-0.368	4.898	-0.232
z	0.243	-0.232	4.306

<r²>	191.508
(<r²>)^1/2	13.839

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

using model chemistry: BLYP/STO-3G

States and conformations

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