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	-587.903914
Energy at 298.15K	-587.913749
Nuclear repulsion energy	285.090067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3575	3157	0.09
2	A	3512	3101	1.41
3	A	3507	3097	0.61
4	A	3455	3050	1.31
5	A	3433	3032	5.68
6	A	3420	3020	20.71
7	A	3390	2993	4.60
8	A	3338	2948	2.19
9	A	3326	2937	4.52
10	A	3296	2911	3.57
11	A	1887	1666	8.69
12	A	1693	1495	1.81
13	A	1682	1485	3.76
14	A	1676	1480	2.11
15	A	1667	1472	8.53
16	A	1576	1391	1.07
17	A	1573	1389	1.58
18	A	1456	1286	1.35
19	A	1423	1256	46.53
20	A	1413	1248	0.18
21	A	1377	1216	0.06
22	A	1281	1131	0.00
23	A	1177	1039	2.25
24	A	1150	1016	2.32
25	A	1144	1010	0.74
26	A	1112	982	5.74
27	A	1103	974	1.92
28	A	1014	895	1.28
29	A	1010	892	16.71
30	A	995	879	5.27
31	A	873	771	3.01
32	A	851	752	4.01
33	A	821	725	0.22
34	A	589	520	5.28
35	A	545	481	0.07
36	A	350	309	0.66
37	A	262	232	0.23
38	A	226	199	0.07
39	A	136	120	0.04
40	A	127	112	0.28
41	A	68	60	0.00
42	A	37	32	0.47

Atom	x (Å)	y (Å)	z (Å)
H1	-3.864	-1.026	0.001
H2	-2.109	-1.640	0.002
C3	-2.796	-0.788	0.001
H4	-3.088	1.294	-0.002
C5	-2.362	0.470	-0.000
H6	-0.739	1.568	-0.883
H7	-0.739	1.567	0.883
C8	-0.904	0.921	-0.000
S9	0.272	-0.467	-0.001
H10	1.796	1.214	-0.885
H11	1.796	1.211	0.889
C12	1.778	0.557	0.001
H13	3.944	0.288	0.002
H14	3.064	-0.979	0.888
H15	3.064	-0.976	-0.891
C16	3.039	-0.334	-0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8589	1.0937	2.4465	2.1195	4.1559	4.1552	3.5428	4.1729	6.1511	6.1500	5.8592	7.9174	6.9840	6.9855	6.9370
H2	1.8589		1.0941	3.0929	2.1242	3.5982	3.5964	2.8300	2.6538	4.9175	4.9153	4.4644	6.3524	5.2893	5.2919	5.3106
C3	1.0937	1.0941		2.1028	1.3306	3.2501	3.2492	2.5500	3.0845	5.0876	5.0864	4.7676	6.8255	5.9296	5.9312	5.8525
H4	2.4465	3.0929	2.1028		1.0989	2.5235	2.5250	2.2158	3.7931	4.9638	4.9648	4.9212	7.1035	6.6183	6.6178	6.3394
C5	2.1195	2.1242	1.3306	1.0989		2.1489	2.1491	1.5263	2.7948	4.3156	4.3157	4.1404	6.3083	5.6853	5.6856	5.4600
H6	4.1559	3.5982	3.2501	2.5235	2.1489		1.7656	1.1064	2.4368	2.5595	3.1127	2.8524	4.9345	4.9074	4.5754	4.3205
H7	4.1552	3.5964	3.2492	2.5250	2.1491	1.7656		1.1065	2.4368	3.1104	2.5592	2.8515	4.9336	4.5760	4.9068	4.3201
C8	3.5428	2.8300	2.5500	2.2158	1.5263	1.1064	1.1065		1.8186	2.8562	2.8568	2.7061	4.8888	4.4877	4.4875	4.1375
S9	4.1729	2.6538	3.0845	3.7931	2.7948	2.4368	2.4368	1.8186		2.4355	2.4354	1.8211	3.7491	2.9746	2.9752	2.7703
H10	6.1511	4.9175	5.0876	4.9638	4.3156	2.5595	3.1104	2.8562	2.4355		1.7735	1.1033	2.5014	3.0923	2.5308	2.1737
H11	6.1500	4.9153	5.0864	4.9648	4.3157	3.1127	2.5592	2.8568	2.4354	1.7735		1.1033	2.5011	2.5312	3.0922	2.1738
C12	5.8592	4.4644	4.7676	4.9212	4.1404	2.8524	2.8515	2.7061	1.8211	1.1033	1.1033		2.1828	2.1909	2.1908	1.5440
H13	7.9174	6.3524	6.8255	7.1035	6.3083	4.9345	4.9336	4.8888	3.7491	2.5014	2.5011	2.1828		1.7797	1.7796	1.0984
H14	6.9840	5.2893	5.9296	6.6183	5.6853	4.9074	4.5760	4.4877	2.9746	3.0923	2.5312	2.1909	1.7797		1.7795	1.0982
H15	6.9855	5.2919	5.9312	6.6178	5.6856	4.5754	4.9068	4.4875	2.9752	2.5308	3.0922	2.1908	1.7796	1.7795		1.0981
C16	6.9370	5.3106	5.8525	6.3394	5.4600	4.3205	4.3201	4.1375	2.7703	2.1737	2.1738	1.5440	1.0984	1.0982	1.0981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.353	H1	C3	C5	121.613
H2	C3	C5	122.034	C3	C5	H4	119.583
C3	C5	C8	126.260	H4	C5	C8	114.157
C5	C8	H6	108.363	C5	C8	H7	108.375
C5	C8	S9	113.057	H6	C8	H7	105.852
H6	C8	S9	110.455	H7	C8	S9	110.452
C8	S9	C12	96.061	S9	C12	H10	110.362
S9	C12	H11	110.353	S9	C12	C16	110.553
H10	C12	H11	106.979	H10	C12	C16	109.257
H11	C12	C16	109.259	C12	C16	H13	110.248
C12	C16	H14	110.902	C12	C16	H15	110.903
H13	C16	H14	108.227	H13	C16	H15	108.227
H14	C16	H15	108.239

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

using model chemistry: B1B95/STO-3G

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	0.079
2	H	0.081
3	C	-0.173
4	H	0.077
5	C	-0.077
6	H	0.081
7	H	0.081
8	C	-0.228
9	S	0.140
10	H	0.074
11	H	0.074
12	C	-0.217
13	H	0.079
14	H	0.080
15	H	0.080
16	C	-0.229

	x	y	z	Total
	0.408	1.026	0.001	1.104
CHELPG
AIM
ESP

	x	y	z
x	7.458	0.430	0.001
y	0.430	5.723	-0.001
z	0.001	-0.001	2.812

<r²>	293.481
(<r²>)^1/2	17.131

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

using model chemistry: B1B95/STO-3G

States and conformations

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