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	-556.655698
Energy at 298.15K	-556.666288
Nuclear repulsion energy	232.956253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3002	28.27
2	A	3118	2996	38.67
3	A	3115	2992	40.65
4	A	3107	2985	27.12
5	A	3103	2981	7.32
6	A	3059	2939	32.15
7	A	3041	2922	21.10
8	A	3035	2916	22.54
9	A	3030	2912	5.05
10	A	2688	2583	18.05
11	A	1523	1463	8.26
12	A	1519	1460	5.66
13	A	1510	1451	2.60
14	A	1502	1443	0.63
15	A	1492	1434	3.72
16	A	1437	1380	5.74
17	A	1418	1362	4.51
18	A	1382	1328	3.41
19	A	1367	1314	1.98
20	A	1290	1240	30.74
21	A	1246	1197	4.07
22	A	1199	1152	5.82
23	A	1148	1103	3.46
24	A	1091	1049	2.88
25	A	976	938	1.39
26	A	971	933	0.39
27	A	940	903	1.74
28	A	907	872	2.62
29	A	881	846	2.13
30	A	796	765	3.18
31	A	722	693	2.68
32	A	424	407	0.15
33	A	392	377	1.25
34	A	336	323	0.20
35	A	250	240	0.11
36	A	224	216	0.18
37	A	205	197	1.91
38	A	151	146	10.42
39	A	74	71	13.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.017	1.456	0.165
H2	0.123	2.047	-0.051
H3	1.184	1.487	1.248
H4	1.869	1.946	-0.318
S5	-1.920	0.067	-0.125
H6	-2.710	-0.871	0.435
C7	2.170	-0.785	-0.061
H8	2.100	-1.810	-0.441
H9	3.025	-0.305	-0.549
H10	2.389	-0.838	1.012
C11	-0.306	-0.723	0.328
H12	-0.331	-1.763	-0.008
H13	-0.200	-0.714	1.418
C14	0.879	0.007	-0.323
H15	0.704	0.022	-1.407

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0937	1.0967	1.0949	3.2616	4.4019	2.5301	3.4932	2.7643	2.8035	2.5544	3.4939	2.7858	1.5352	2.1508
H2	1.0937		1.7683	1.7690	2.8460	4.0959	3.4948	4.3518	3.7689	3.8194	2.8290	3.8374	3.1445	2.1933	2.5060
H3	1.0967	1.7683		1.7703	3.6788	4.6241	2.8019	3.8161	3.1357	2.6293	2.8197	3.7995	2.6054	2.1802	3.0709
H4	1.0949	1.7690	1.7703		4.2333	5.4282	2.7595	3.7649	2.5413	3.1290	3.5032	4.3234	3.7908	2.1773	2.4993
S5	3.2616	2.8460	3.6788	4.2333		1.3479	4.1783	4.4475	4.9769	4.5467	1.8528	2.4260	2.4392	2.8065	2.9205
H6	4.4019	4.0959	4.6241	5.4282	1.3479		4.9062	4.9783	5.8462	5.1312	2.4106	2.5788	2.7006	3.7716	3.9803
C7	2.5301	3.4948	2.8019	2.7595	4.1783	4.9062		1.0952	1.0948	1.0966	2.5078	2.6864	2.7949	1.5369	2.1480
H8	3.4932	4.3518	3.8161	3.7649	4.4475	4.9783	1.0952		1.7697	1.7717	2.7500	2.4698	3.1537	2.1917	2.4977
H9	2.7643	3.7689	3.1357	2.5413	4.9769	5.8462	1.0948	1.7697		1.7681	3.4702	3.6989	3.7996	2.1802	2.4965
H10	2.8035	3.8194	2.6293	3.1290	4.5467	5.1312	1.0966	1.7717	1.7681		2.7825	3.0485	2.6229	2.1849	3.0711
C11	2.5544	2.8290	2.8197	3.5032	1.8528	2.4106	2.5078	2.7500	3.4702	2.7825		1.0933	1.0951	1.5368	2.1419
H12	3.4939	3.8374	3.7995	4.3234	2.4260	2.5788	2.6864	2.4698	3.6989	3.0485	1.0933		1.7754	2.1668	2.4928
H13	2.7858	3.1445	2.6054	3.7908	2.4392	2.7006	2.7949	3.1537	3.7996	2.6229	1.0951	1.7754		2.1714	3.0565
C14	1.5352	2.1933	2.1802	2.1773	2.8065	3.7716	1.5369	2.1917	2.1802	2.1849	1.5368	2.1668	2.1714		1.0987
H15	2.1508	2.5060	3.0709	2.4993	2.9205	3.9803	2.1480	2.4977	2.4965	3.0711	2.1419	2.4928	3.0565	1.0987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.884	C1	C14	C11	112.514
C1	C14	H15	108.352	H2	C1	H3	107.664
H2	C1	H4	107.859	H2	C1	C14	111.990
H3	C1	H4	107.754	H3	C1	C14	110.764
H4	C1	C14	110.642	S5	C11	H12	108.082
S5	C11	H13	108.945	S5	C11	C14	111.443
H6	S5	C11	96.449	C7	C14	C11	109.351
C7	C14	H15	108.017	H8	C7	H9	107.811
H8	C7	H10	107.866	H8	C7	C14	111.648
H9	C7	H10	107.573	H9	C7	C14	110.755
H10	C7	C14	111.020	C11	C14	H15	107.563
H12	C11	H13	108.444	H12	C11	C14	109.797
H13	C11	C14	110.056

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

using model chemistry: B3LYP/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	-0.311
2	H	0.124
3	H	0.102
4	H	0.102
5	S	-0.058
6	H	0.054
7	C	-0.311
8	H	0.102
9	H	0.107
10	H	0.103
11	C	-0.312
12	H	0.129
13	H	0.129
14	C	-0.066
15	H	0.107

	x	y	z	Total
	1.100	-1.164	0.639	1.725
CHELPG
AIM
ESP

	x	y	z
x	10.804	-0.050	-0.026
y	-0.050	8.383	-0.234
z	-0.026	-0.234	7.374

<r²>	203.600
(<r²>)^1/2	14.269

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

using model chemistry: B3LYP/6-31G**

States and conformations

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