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	-555.578840
Energy at 298.15K	-555.589662
HF Energy	-554.823216
Nuclear repulsion energy	235.473350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3022	24.42
2	A	3209	3014	30.57
3	A	3204	3009	53.02
4	A	3199	3005	7.07
5	A	3196	3002	1.76
6	A	3128	2938	30.70
7	A	3114	2925	14.04
8	A	3109	2920	11.81
9	A	3106	2917	25.81
10	A	2831	2658	9.99
11	A	1554	1459	16.44
12	A	1548	1454	4.17
13	A	1538	1444	4.02
14	A	1532	1439	0.61
15	A	1520	1427	4.80
16	A	1465	1376	10.30
17	A	1446	1358	7.02
18	A	1412	1326	3.50
19	A	1399	1314	3.84
20	A	1329	1249	26.45
21	A	1277	1199	3.14
22	A	1232	1157	3.04
23	A	1185	1113	2.79
24	A	1123	1055	3.06
25	A	1019	957	1.27
26	A	1002	941	0.47
27	A	958	900	1.31
28	A	944	887	3.68
29	A	907	852	1.08
30	A	836	785	2.31
31	A	766	719	0.43
32	A	437	411	0.05
33	A	404	380	1.34
34	A	348	327	0.14
35	A	262	246	0.08
36	A	233	219	0.46
37	A	216	203	1.32
38	A	154	145	16.24
39	A	102	95	8.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.972	1.444	0.158
H2	0.090	2.028	-0.096
H3	1.089	1.466	1.243
H4	1.839	1.935	-0.284
S5	-1.889	0.069	-0.106
H6	-2.666	-0.933	0.301
C7	2.160	-0.756	-0.046
H8	2.108	-1.781	-0.413
H9	3.008	-0.268	-0.526
H10	2.356	-0.789	1.027
C11	-0.303	-0.735	0.308
H12	-0.323	-1.761	-0.057
H13	-0.169	-0.753	1.390
C14	0.868	0.004	-0.332
H15	0.707	0.013	-1.414

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0885	1.0915	1.0896	3.1856	4.3477	2.5090	3.4670	2.7469	2.7666	2.5292	3.4638	2.7657	1.5251	2.1424
H2	1.0885		1.7629	1.7614	2.7848	4.0641	3.4704	4.3230	3.7386	3.7857	2.8201	3.8121	3.1643	2.1819	2.4856
H3	1.0915	1.7629		1.7651	3.5550	4.5535	2.7838	3.7851	3.1339	2.5953	2.7669	3.7546	2.5549	2.1607	3.0525
H4	1.0896	1.7614	1.7651		4.1725	5.3716	2.7211	3.7285	2.5063	3.0669	3.4736	4.2882	3.7499	2.1620	2.5005
S5	3.1856	2.7848	3.5550	4.1725		1.3310	4.1331	4.4156	4.9270	4.4763	1.8258	2.4090	2.4232	2.7674	2.9073
H6	4.3477	4.0641	4.5535	5.3716	1.3310		4.8415	4.9010	5.7722	5.0755	2.3709	2.5100	2.7295	3.7102	3.8997
C7	2.5090	3.4704	2.7838	2.7211	4.1331	4.8415		1.0899	1.0896	1.0912	2.4886	2.6793	2.7369	1.5261	2.1394
H8	3.4670	4.3230	3.7851	3.7285	4.4156	4.9010	1.0899		1.7641	1.7662	2.7255	2.4578	3.0817	2.1750	2.4876
H9	2.7469	3.7386	3.1339	2.5063	4.9270	5.7722	1.0896	1.7641		1.7627	3.4463	3.6809	3.7421	2.1660	2.4834
H10	2.7666	3.7857	2.5953	3.0669	4.4763	5.0755	1.0912	1.7662	1.7627		2.7547	3.0491	2.5512	2.1651	3.0531
C11	2.5292	2.8201	2.7669	3.4736	1.8258	2.3709	2.4886	2.7255	3.4463	2.7547		1.0891	1.0911	1.5254	2.1316
H12	3.4638	3.8121	3.7546	4.2882	2.4090	2.5100	2.6793	2.4578	3.6809	3.0491	1.0891		1.7703	2.1472	2.4600
H13	2.7657	3.1643	2.5549	3.7499	2.4232	2.7295	2.7369	3.0817	3.7421	2.5512	1.0911	1.7703		2.1486	3.0364
C14	1.5251	2.1819	2.1607	2.1620	2.7674	3.7102	1.5261	2.1750	2.1660	2.1651	1.5254	2.1472	2.1486		1.0940
H15	2.1424	2.4856	3.0525	2.5005	2.9073	3.8997	2.1394	2.4876	2.4834	3.0531	2.1316	2.4600	3.0364	1.0940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.632	C1	C14	C11	112.017
C1	C14	H15	108.651	H2	C1	H3	107.931
H2	C1	H4	107.933	H2	C1	C14	112.120
H3	C1	H4	108.045	H3	C1	C14	110.228
H4	C1	C14	110.449	S5	C11	H12	108.831
S5	C11	H13	109.781	S5	C11	C14	111.026
H6	S5	C11	96.097	C7	C14	C11	109.285
C7	C14	H15	108.351	H8	C7	H9	108.080
H8	C7	H10	108.149	H8	C7	C14	111.405
H9	C7	H10	107.854	H9	C7	C14	110.699
H10	C7	C14	110.529	C11	C14	H15	107.794
H12	C11	H13	108.587	H12	C11	C14	109.291
H13	C11	C14	109.283

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

using model chemistry: MP2=FULL/6-31+G**

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 CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

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