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	-556.618171
Energy at 298.15K	-556.628836
Nuclear repulsion energy	234.460935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3007	25.36
2	A	3152	3000	29.56
3	A	3149	2996	49.37
4	A	3143	2991	12.48
5	A	3140	2988	6.51
6	A	3084	2934	30.97
7	A	3067	2918	20.72
8	A	3062	2914	3.75
9	A	3062	2913	21.75
10	A	2740	2607	14.36
11	A	1524	1450	10.17
12	A	1521	1447	7.82
13	A	1511	1438	3.59
14	A	1502	1429	0.66
15	A	1491	1419	4.33
16	A	1437	1367	8.89
17	A	1420	1351	7.68
18	A	1387	1320	2.64
19	A	1372	1305	2.33
20	A	1294	1231	24.05
21	A	1252	1191	4.95
22	A	1209	1151	5.70
23	A	1163	1106	3.40
24	A	1101	1048	3.31
25	A	992	943	1.97
26	A	979	932	0.82
27	A	941	895	2.06
28	A	920	875	2.78
29	A	885	843	2.68
30	A	817	778	3.04
31	A	744	708	1.80
32	A	425	404	0.13
33	A	394	375	1.16
34	A	339	323	0.14
35	A	253	241	0.11
36	A	227	216	0.17
37	A	206	196	2.13
38	A	161	154	13.80
39	A	82	78	12.52

Atom	x (Å)	y (Å)	z (Å)
C1	1.000	1.448	0.165
H2	0.103	2.034	-0.046
H3	1.168	1.476	1.247
H4	1.847	1.945	-0.317
S5	-1.900	0.065	-0.125
H6	-2.693	-0.854	0.450
C7	2.157	-0.776	-0.059
H8	2.092	-1.799	-0.439
H9	3.011	-0.293	-0.542
H10	2.370	-0.827	1.014
C11	-0.307	-0.723	0.324
H12	-0.327	-1.762	-0.013
H13	-0.195	-0.715	1.413
C14	0.871	0.007	-0.323
H15	0.696	0.022	-1.407

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0924	1.0951	1.0933	3.2265	4.3614	2.5166	3.4788	2.7523	2.7882	2.5389	3.4778	2.7687	1.5272	2.1442
H2	1.0924		1.7659	1.7671	2.8097	4.0497	3.4804	4.3363	3.7575	3.8014	2.8112	3.8196	3.1264	2.1851	2.5000
H3	1.0951	1.7659		1.7680	3.6453	4.5796	2.7846	3.7978	3.1190	2.6086	2.8036	3.7821	2.5858	2.1709	3.0627
H4	1.0933	1.7671	1.7680		4.1964	5.3880	2.7500	3.7539	2.5326	3.1190	3.4876	4.3073	3.7730	2.1695	2.4918
S5	3.2265	2.8097	3.6453	4.1964		1.3428	4.1440	4.4173	4.9419	4.5086	1.8333	2.4129	2.4251	2.7788	2.8956
H6	4.3614	4.0497	4.5796	5.3880	1.3428		4.8779	4.9587	5.8173	5.0949	2.3935	2.5766	2.6812	3.7475	3.9626
C7	2.5166	3.4804	2.7846	2.7500	4.1440	4.8779		1.0936	1.0932	1.0951	2.4943	2.6731	2.7756	1.5286	2.1418
H8	3.4788	4.3363	3.7978	3.7539	4.4173	4.9587	1.0936		1.7672	1.7695	2.7381	2.4569	3.1363	2.1834	2.4908
H9	2.7523	3.7575	3.1190	2.5326	4.9419	5.8173	1.0932	1.7672		1.7655	3.4560	3.6850	3.7789	2.1721	2.4914
H10	2.7882	3.8014	2.6086	3.1190	4.5086	5.0949	1.0951	1.7695	1.7655		2.7661	3.0333	2.5984	2.1752	3.0632
C11	2.5389	2.8112	2.8036	3.4876	1.8333	2.3935	2.4943	2.7381	3.4560	2.7661		1.0925	1.0943	1.5295	2.1348
H12	3.4778	3.8196	3.7821	4.3073	2.4129	2.5766	2.6731	2.4569	3.6850	3.0333	1.0925		1.7738	2.1585	2.4839
H13	2.7687	3.1264	2.5858	3.7730	2.4251	2.6812	2.7756	3.1363	3.7789	2.5984	1.0943	1.7738		2.1618	3.0478
C14	1.5272	2.1851	2.1709	2.1695	2.7788	3.7475	1.5286	2.1834	2.1721	2.1752	1.5295	2.1585	2.1618		1.0975
H15	2.1442	2.5000	3.0627	2.4918	2.8956	3.9626	2.1418	2.4908	2.4914	3.0632	2.1348	2.4839	3.0478	1.0975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.883	C1	C14	C11	112.323
C1	C14	H15	108.445	H2	C1	H3	107.657
H2	C1	H4	107.897	H2	C1	C14	111.983
H3	C1	H4	107.779	H3	C1	C14	110.679
H4	C1	C14	110.682	S5	C11	H12	108.453
S5	C11	H13	109.253	S5	C11	C14	111.129
H6	S5	C11	96.590	C7	C14	C11	109.299
C7	C14	H15	108.172	H8	C7	H9	107.821
H8	C7	H10	107.893	H8	C7	C14	111.670
H9	C7	H10	107.572	H9	C7	C14	110.792
H10	C7	C14	110.927	C11	C14	H15	107.574
H12	C11	H13	108.413	H12	C11	C14	109.691
H13	C11	C14	109.846

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)

using model chemistry: mPW1PW91/6-31G**

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	C	-0.383
2	H	0.152
3	H	0.129
4	H	0.131
5	S	-0.057
6	H	0.071
7	C	-0.384
8	H	0.131
9	H	0.136
10	H	0.130
11	C	-0.385
12	H	0.161
13	H	0.159
14	C	-0.135
15	H	0.145

	x	y	z	Total
	1.095	-1.193	0.675	1.754
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>	200.695
(<r²>)^1/2	14.167

All results from a given calculation for CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)