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	-594.532694
Energy at 298.15K	-594.544239
Nuclear repulsion energy	302.238536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3058	21.75
2	A	3058	3034	36.98
3	A	3031	3008	36.10
4	A	3023	3000	61.24
5	A	3015	2992	18.39
6	A	3004	2981	15.40
7	A	2991	2968	10.84
8	A	2968	2945	26.46
9	A	2961	2939	62.19
10	A	2957	2934	6.81
11	A	1506	1495	7.20
12	A	1502	1490	0.11
13	A	1497	1485	5.99
14	A	1493	1482	4.93
15	A	1489	1477	0.46
16	A	1420	1409	3.36
17	A	1360	1350	3.51
18	A	1347	1337	0.55
19	A	1324	1313	0.21
20	A	1275	1265	12.55
21	A	1264	1255	23.14
22	A	1215	1206	5.28
23	A	1178	1169	11.09
24	A	1129	1120	0.78
25	A	1086	1078	0.22
26	A	1057	1049	2.63
27	A	1027	1020	6.10
28	A	1000	992	1.13
29	A	975	967	3.76
30	A	937	929	2.97
31	A	876	869	0.95
32	A	857	850	2.44
33	A	823	817	2.63
34	A	608	604	3.90
35	A	553	549	5.72
36	A	506	502	1.89
37	A	432	429	0.55
38	A	397	394	1.34
39	A	274	272	1.92
40	A	249	247	0.33
41	A	229	227	0.16
42	A	92	91	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	-2.320	0.128	0.227
H2	-2.246	0.009	1.321
H3	-2.915	1.036	0.013
H4	-2.873	-0.737	-0.175
S5	0.141	-1.365	-0.074
C6	1.737	-0.323	0.302
H7	2.579	-0.791	-0.227
H8	1.914	-0.364	1.387
C9	-0.925	0.250	-0.408
H10	-1.007	0.319	-1.506
C11	1.429	1.113	-0.185
H12	1.594	1.180	-1.276
H13	2.104	1.842	0.299
C14	-0.058	1.413	0.136
H15	-0.383	2.372	-0.309
H16	-0.197	1.491	1.231

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1026	1.1064	1.1022	2.8946	4.0827	5.0051	4.4178	1.5379	2.1824	3.8986	4.3230	4.7454	2.6035	3.0128	2.7158
H2	1.1026		1.7925	1.7851	3.0870	4.1238	5.1291	4.1767	2.1887	3.1012	4.1218	4.7807	4.8292	2.8563	3.4217	2.5299
H3	1.1064	1.7925		1.7834	3.8874	4.8546	5.7944	5.2120	2.1802	2.5413	4.3493	4.6915	5.0913	2.8842	2.8808	3.0131
H4	1.1022	1.7851	1.7834		3.0810	4.6529	5.4525	5.0492	2.1966	2.5238	4.6832	4.9845	5.6257	3.5560	3.9856	3.7554
S5	2.8946	3.0870	3.8874	3.0810		1.9419	2.5086	2.5055	1.9642	2.4910	2.7943	3.1675	3.7779	2.7930	3.7805	3.1579
C6	4.0827	4.1238	4.8546	4.6529	1.9419		1.0988	1.1001	2.8139	3.3479	1.5469	2.1844	2.1957	2.5027	3.4827	2.8094
H7	5.0051	5.1291	5.7944	5.4525	2.5086	1.0988		1.7966	3.6599	3.9658	2.2240	2.4409	2.7261	3.4559	4.3338	3.8776
H8	4.4178	4.1767	5.2120	5.0492	2.5055	1.1001	1.7966		3.4147	4.1673	2.2106	3.0950	2.4667	2.9346	3.9544	2.8144
C9	1.5379	2.1887	2.1802	2.1966	1.9642	2.8139	3.6599	3.4147		1.1027	2.5171	2.8219	3.4940	1.5491	2.1918	2.1808
H10	2.1824	3.1012	2.5413	2.5238	2.4910	3.3479	3.9658	4.1673	1.1027		2.8825	2.7496	3.9057	2.1893	2.4564	3.0853
C11	3.8986	4.1218	4.3493	4.6832	2.7943	1.5469	2.2240	2.2106	2.5171	2.8825		1.1052	1.1052	1.5511	2.2103	2.1894
H12	4.3230	4.7807	4.6915	4.9845	3.1675	2.1844	2.4409	3.0950	2.8219	2.7496	1.1052		1.7826	2.1858	2.5023	3.0966
H13	4.7454	4.8292	5.0913	5.6257	3.7779	2.1957	2.7261	2.4667	3.4940	3.9057	1.1052	1.7826		2.2103	2.6147	2.5074
C14	2.6035	2.8563	2.8842	3.5560	2.7930	2.5027	3.4559	2.9346	1.5491	2.1893	1.5511	2.1858	2.2103		1.1059	1.1063
H15	3.0128	3.4217	2.8808	3.9856	3.7805	3.4827	4.3338	3.9544	2.1918	2.4564	2.2103	2.5023	2.6147	1.1059		1.7842
H16	2.7158	2.5299	3.0131	3.7554	3.1579	2.8094	3.8776	2.8144	2.1808	3.0853	2.1894	3.0966	2.5074	1.1063	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	110.901	C1	C9	H10	110.393
C1	C9	C14	114.990	H2	C1	H3	108.476
H2	C1	H4	108.116	H2	C1	C9	110.891
H3	C1	H4	107.700	H3	C1	C9	110.002
H4	C1	C9	111.542	S5	C6	H7	107.946
S5	C6	H8	107.660	S5	C6	C11	105.880
S5	C9	H10	105.132	S5	C9	C14	104.687
C6	S5	C9	92.170	C6	C11	H12	109.776
C6	C11	H13	110.666	C6	C11	C14	107.767
H7	C6	H8	109.576	H7	C6	C11	113.323
H8	C6	C11	112.154	C9	C14	C11	108.562
C9	C14	H15	110.161	C9	C14	H16	109.288
H10	C9	C14	110.159	C11	C14	H15	111.478
C11	C14	H16	109.816	H12	C11	H13	107.505
H12	C11	C14	109.599	H13	C11	C14	111.526
H15	C14	H16	107.515

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: BLYP/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	-0.354
2	H	0.137
3	H	0.121
4	H	0.135
5	S	0.111
6	C	-0.417
7	H	0.153
8	H	0.153
9	C	-0.269
10	H	0.144
11	C	-0.207
12	H	0.128
13	H	0.121
14	C	-0.198
15	H	0.120
16	H	0.124

	x	y	z	Total
	0.315	2.430	0.026	2.450
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	214.019
(<r²>)^1/2	14.629

All results from a given calculation for C5H10S (Thiophene, tetrahydro-2-methyl-)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)