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	-594.688363
Energy at 298.15K	-594.698406
Nuclear repulsion energy	286.081336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3119	13.53
2	A	3189	3035	2.84
3	A	3173	3020	16.43
4	A	3154	3002	21.23
5	A	3072	2924	26.54
6	A	3068	2920	28.68
7	A	3047	2900	26.96
8	A	1736	1652	29.06
9	A	1512	1439	3.99
10	A	1496	1424	3.31
11	A	1470	1399	12.93
12	A	1457	1386	6.03
13	A	1421	1352	5.89
14	A	1338	1274	4.71
15	A	1329	1265	5.15
16	A	1294	1232	37.52
17	A	1097	1045	3.67
18	A	1076	1024	2.82
19	A	1012	963	4.94
20	A	953	907	3.18
21	A	772	735	3.69
22	A	711	677	0.91
23	A	507	483	0.21
24	A	336	320	0.83
25	A	241	229	0.17
26	A	122	116	0.22
27	A	3162	3010	22.98
28	A	3119	2968	6.08
29	A	3087	2938	10.34
30	A	1501	1429	11.20
31	A	1272	1210	0.00
32	A	1182	1125	2.18
33	A	1057	1006	0.00
34	A	1023	974	15.11
35	A	955	909	48.82
36	A	922	878	3.34
37	A	797	759	4.26
38	A	553	526	16.96
39	A	249	237	0.07
40	A	144	137	0.70
41	A	62	59	0.16
42	A	30	28	1.89

Atom	x (Å)	y (Å)	z (Å)
H1	-3.797	-1.231	0.000
H2	-2.677	0.241	0.000
C3	-2.786	-0.839	0.000
H4	-1.906	-2.735	0.000
C5	-1.736	-1.659	0.000
H6	0.199	-1.711	0.881
H7	0.199	-1.711	-0.881
C8	-0.288	-1.274	0.000
S9	0.000	0.520	0.000
H10	2.173	-0.031	0.886
H11	2.173	-0.031	-0.886
C12	1.820	0.506	0.000
H13	3.443	1.927	0.000
H14	2.015	2.479	-0.885
H15	2.015	2.479	0.885
C16	2.350	1.932	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8497	1.0843	2.4156	2.1046	4.1191	4.1191	3.5085	4.1813	6.1534	6.1534	5.8794	7.8989	6.9513	6.9513	6.9131
H2	1.8497		1.0853	3.0734	2.1194	3.5850	3.5850	2.8281	2.6911	4.9375	4.9375	4.5045	6.3480	5.2727	5.2727	5.3036
C3	1.0843	1.0853		2.0897	1.3317	3.2314	3.2314	2.5350	3.0998	5.1019	5.1019	4.7984	6.8157	5.9023	5.9023	5.8359
H4	2.4156	3.0734	2.0897		1.0893	2.4998	2.4998	2.1789	3.7718	4.9729	4.9729	4.9380	7.0950	6.5827	6.5827	6.3158
C5	2.1046	2.1194	1.3317	1.0893		2.1260	2.1260	1.4976	2.7859	4.3260	4.3260	4.1631	6.2992	5.6540	5.6540	5.4395
H6	4.1191	3.5850	3.2314	2.4998	2.1260		1.7611	1.0971	2.4076	2.5929	3.1374	2.8851	4.9540	4.8964	4.5670	4.3222
H7	4.1191	3.5850	3.2314	2.4998	2.1260	1.7611		1.0971	2.4076	3.1374	2.5929	2.8851	4.9540	4.5670	4.8964	4.3222
C8	3.5085	2.8281	2.5350	2.1789	1.4976	1.0971	1.0971		1.8178	2.8964	2.8964	2.7597	4.9166	4.4915	4.4915	4.1525
S9	4.1813	2.6911	3.0998	3.7718	2.7859	2.4076	2.4076	1.8178		2.4108	2.4108	1.8202	3.7195	2.9458	2.9458	2.7415
H10	6.1534	4.9375	5.1019	4.9729	4.3260	2.5929	3.1374	2.8964	2.4108		1.7716	1.0946	2.4963	3.0758	2.5150	2.1612
H11	6.1534	4.9375	5.1019	4.9729	4.3260	3.1374	2.5929	2.8964	2.4108	1.7716		1.0946	2.4963	2.5150	3.0758	2.1612
C12	5.8794	4.5045	4.7984	4.9380	4.1631	2.8851	2.8851	2.7597	1.8202	1.0946	1.0946		2.1570	2.1707	2.1707	1.5212
H13	7.8989	6.3480	6.8157	7.0950	6.2992	4.9540	4.9540	4.9166	3.7195	2.4963	2.4963	2.1570		1.7689	1.7689	1.0934
H14	6.9513	5.2727	5.9023	6.5827	5.6540	4.8964	4.5670	4.4915	2.9458	3.0758	2.5150	2.1707	1.7689		1.7698	1.0928
H15	6.9513	5.2727	5.9023	6.5827	5.6540	4.5670	4.8964	4.4915	2.9458	2.5150	3.0758	2.1707	1.7689	1.7698		1.0928
C16	6.9131	5.3036	5.8359	6.3158	5.4395	4.3222	4.3222	4.1525	2.7415	2.1612	2.1612	1.5212	1.0934	1.0928	1.0928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.979	H1	C3	C5	120.826
H2	C3	C5	122.195	C3	C5	H4	119.004
C3	C5	C8	127.164	H4	C5	C8	113.832
C5	C8	H6	109.066	C5	C8	H7	109.066
C5	C8	S9	113.995	H6	C8	H7	106.768
H6	C8	S9	108.850	H7	C8	S9	108.850
C8	S9	C12	98.681	S9	C12	H10	109.051
S9	C12	H11	109.051	S9	C12	C16	109.942
H10	C12	H11	108.039	H10	C12	C16	110.357
H11	C12	C16	110.357	C12	C16	H13	110.100
C12	C16	H14	111.220	C12	C16	H15	111.220
H13	C16	H14	108.021	H13	C16	H15	108.021
H14	C16	H15	108.138

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

using model chemistry: mPW1PW91/6-31+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

Number	Element	Mulliken
1	H	0.158
2	H	0.168
3	C	-0.238
4	H	0.163
5	C	-0.225
6	H	0.198
7	H	0.198
8	C	-0.370
9	S	-0.089
10	H	0.189
11	H	0.189
12	C	-0.210
13	H	0.176
14	H	0.185
15	H	0.185
16	C	-0.677

	x	y	z	Total
	1.514	-1.219	0.000	1.944
CHELPG
AIM
ESP

<r²>	295.167
(<r²>)^1/2	17.180

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

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

States and conformations

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