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	-593.493653
Energy at 298.15K	-593.504651
HF Energy	-592.659635
Nuclear repulsion energy	286.683784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3348	3135	14.76
2	A	3251	3045	3.83
3	A	3232	3027	14.98
4	A	3231	3026	19.08
5	A	3136	2937	20.37
6	A	3130	2931	23.36
7	A	3107	2909	24.71
8	A	1740	1629	14.06
9	A	1564	1464	1.32
10	A	1549	1450	3.54
11	A	1528	1431	10.44
12	A	1498	1403	4.57
13	A	1466	1373	2.06
14	A	1378	1291	4.46
15	A	1355	1269	17.26
16	A	1339	1254	26.21
17	A	1122	1051	2.70
18	A	1101	1031	1.97
19	A	1037	971	2.60
20	A	969	907	1.76
21	A	789	739	1.90
22	A	737	691	0.40
23	A	515	482	0.29
24	A	346	324	0.67
25	A	253	237	0.16
26	A	131	122	0.21
27	A	3239	3033	20.42
28	A	3189	2987	8.93
29	A	3157	2957	15.33
30	A	1552	1453	6.45
31	A	1314	1230	0.00
32	A	1216	1139	1.47
33	A	1099	1029	0.09
34	A	1034	969	15.80
35	A	963	902	0.01
36	A	925	866	34.66
37	A	818	766	3.09
38	A	548	513	9.06
39	A	264	247	0.10
40	A	115	108	0.53
41	A	59	56	0.33

Atom	x (Å)	y (Å)	z (Å)
H1	-3.799	-1.191	0.000
H2	-2.671	0.266	0.000
C3	-2.789	-0.808	0.000
H4	-1.925	-2.712	0.000
C5	-1.744	-1.642	0.000
H6	0.190	-1.701	0.879
H7	0.190	-1.701	-0.879
C8	-0.292	-1.264	0.000
S9	0.000	0.527	0.000
H10	2.159	-0.061	0.882
H11	2.159	-0.061	-0.882
C12	1.813	0.479	0.000
H13	3.459	1.869	0.000
H14	2.043	2.443	-0.882
H15	2.043	2.443	0.882
C16	2.370	1.896	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8429	1.0803	2.4133	2.1034	4.1163	4.1163	3.5073	4.1695	6.1274	6.1274	5.8552	7.8766	6.9362	6.9362	6.8983
H2	1.8429		1.0806	3.0703	2.1212	3.5815	3.5815	2.8282	2.6836	4.9203	4.9203	4.4890	6.3361	5.2666	5.2666	5.2981
C3	1.0803	1.0806		2.0910	1.3367	3.2317	3.2317	2.5379	3.0920	5.0806	5.0806	4.7785	6.7972	5.8899	5.8899	5.8246
H4	2.4133	3.0703	2.0910		1.0854	2.5040	2.5040	2.1827	3.7683	4.9478	4.9478	4.9151	7.0692	6.5647	6.5647	6.2993
C5	2.1034	2.1212	1.3367	1.0854		2.1255	2.1255	1.5005	2.7835	4.3021	4.3021	4.1416	6.2769	5.6396	5.6396	5.4261
H6	4.1163	3.5815	3.2317	2.5040	2.1255		1.7573	1.0935	2.4025	2.5614	3.1085	2.8560	4.9191	4.8682	4.5385	4.2961
H7	4.1163	3.5815	3.2317	2.5040	2.1255	1.7573		1.0935	2.4025	3.1085	2.5614	2.8560	4.9191	4.5385	4.8682	4.2961
C8	3.5073	2.8282	2.5379	2.1827	1.5005	1.0935	1.0935		1.8147	2.8688	2.8688	2.7330	4.8872	4.4685	4.4685	4.1315
S9	4.1695	2.6836	3.0920	3.7683	2.7835	2.4025	2.4025	1.8147		2.4052	2.4052	1.8137	3.7101	2.9361	2.9361	2.7369
H10	6.1274	4.9203	5.0806	4.9478	4.3021	2.5614	3.1085	2.8688	2.4052		1.7650	1.0910	2.4891	3.0655	2.5065	2.1571
H11	6.1274	4.9203	5.0806	4.9478	4.3021	3.1085	2.5614	2.8688	2.4052	1.7650		1.0910	2.4891	2.5065	3.0655	2.1571
C12	5.8552	4.4890	4.7785	4.9151	4.1416	2.8560	2.8560	2.7330	1.8137	1.0910	1.0910		2.1542	2.1647	2.1647	1.5220
H13	7.8766	6.3361	6.7972	7.0692	6.2769	4.9191	4.9191	4.8872	3.7101	2.4891	2.4891	2.1542		1.7643	1.7643	1.0891
H14	6.9362	5.2666	5.8899	6.5647	5.6396	4.8682	4.5385	4.4685	2.9361	3.0655	2.5065	2.1647	1.7643		1.7645	1.0885
H15	6.9362	5.2666	5.8899	6.5647	5.6396	4.5385	4.8682	4.4685	2.9361	2.5065	3.0655	2.1647	1.7643	1.7645		1.0885
C16	6.8983	5.2981	5.8246	6.2993	5.4261	4.2961	4.2961	4.1315	2.7369	2.1571	2.1571	1.5220	1.0891	1.0885	1.0885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.051	H1	C3	C5	120.610
H2	C3	C5	122.338	C3	C5	H4	119.013
C3	C5	C8	126.796	H4	C5	C8	114.191
C5	C8	H6	109.041	C5	C8	H7	109.041
C5	C8	S9	113.866	H6	C8	H7	106.937
H6	C8	S9	108.864	H7	C8	S9	108.864
C8	S9	C12	97.741	S9	C12	H10	109.252
S9	C12	H11	109.252	S9	C12	C16	109.958
H10	C12	H11	107.968	H10	C12	C16	110.187
H11	C12	C16	110.187	C12	C16	H13	110.074
C12	C16	H14	110.950	C12	C16	H15	110.950
H13	C16	H14	108.237	H13	C16	H15	108.237
H14	C16	H15	108.300

All results from a given calculation for C₅H₁₀S (3-Ethylthio-1-propene)

using model chemistry: MP2/6-31G**

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

All results from a given calculation for C5H10S (3-Ethylthio-1-propene)

using model chemistry: MP2/6-31G**

States and conformations

All results from a given calculation for C₅H₁₀S (3-Ethylthio-1-propene)