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	-591.576444
Energy at 298.15K	-591.588007
Nuclear repulsion energy	302.570362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3071	15.34
2	A	3055	3039	35.79
3	A	3034	3017	42.64
4	A	3030	3013	22.23
5	A	3025	3009	5.80
6	A	3017	3000	5.55
7	A	3005	2989	7.33
8	A	2982	2966	21.09
9	A	2973	2957	32.11
10	A	2966	2950	16.21
11	A	1529	1521	7.46
12	A	1518	1510	5.49
13	A	1512	1503	0.26
14	A	1504	1496	6.58
15	A	1499	1491	2.35
16	A	1424	1416	5.08
17	A	1360	1352	2.70
18	A	1353	1345	0.63
19	A	1324	1317	0.98
20	A	1277	1270	19.02
21	A	1267	1260	10.20
22	A	1217	1211	6.00
23	A	1175	1169	13.50
24	A	1124	1118	1.38
25	A	1077	1071	0.72
26	A	1064	1058	1.60
27	A	1014	1009	6.63
28	A	978	973	0.66
29	A	971	965	4.34
30	A	929	924	4.07
31	A	864	860	1.03
32	A	846	842	2.16
33	A	814	810	3.24
34	A	608	605	4.09
35	A	564	561	5.26
36	A	506	503	1.64
37	A	436	433	0.27
38	A	391	389	1.15
39	A	276	275	1.75
40	A	253	252	0.29
41	A	232	230	0.17
42	A	92	91	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	-2.312	0.140	0.231
H2	-2.213	0.016	1.320
H3	-2.902	1.052	0.024
H4	-2.864	-0.724	-0.172
S5	0.124	-1.362	-0.076
C6	1.732	-0.336	0.310
H7	2.570	-0.815	-0.212
H8	1.889	-0.362	1.396
C9	-0.918	0.260	-0.419
H10	-0.999	0.342	-1.513
C11	1.439	1.102	-0.195
H12	1.584	1.148	-1.288
H13	2.122	1.826	0.281
C14	-0.046	1.413	0.145
H15	-0.366	2.377	-0.287
H16	-0.173	1.458	1.241

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.1014	1.1053	1.1018	2.8776	4.0719	4.9935	4.3881	1.5420	2.1919	3.8954	4.3004	4.7436	2.5996	3.0091	2.7077
H2	1.1014		1.7971	1.7884	3.0505	4.0868	5.0900	4.1195	2.1818	3.0998	4.1003	4.7431	4.8110	2.8330	3.4013	2.4994
H3	1.1053	1.7971		1.7869	3.8714	4.8450	5.7858	5.1801	2.1813	2.5471	4.3468	4.6743	5.0898	2.8808	2.8778	3.0155
H4	1.1018	1.7884	1.7869		3.0560	4.6367	5.4341	5.0175	2.1940	2.5323	4.6741	4.9525	5.6182	3.5501	3.9831	3.7414
S5	2.8776	3.0505	3.8714	3.0560		1.9463	2.5101	2.5065	1.9576	2.4954	2.7953	3.1463	3.7792	2.7885	3.7766	3.1266
C6	4.0719	4.0868	4.8450	4.6367	1.9463		1.0974	1.0982	2.8117	3.3519	1.5510	2.1851	2.1963	2.4988	3.4806	2.7771
H7	4.9935	5.0900	5.7858	5.4341	2.5101	1.0974		1.8042	3.6553	3.9702	2.2250	2.4458	2.7232	3.4543	4.3373	3.8472
H8	4.3881	4.1195	5.1801	5.0175	2.5065	1.0982	1.8042		3.4000	4.1590	2.2086	3.0950	2.4667	2.9087	3.9273	2.7549
C9	1.5420	2.1818	2.1813	2.1940	1.9576	2.8117	3.6553	3.4000		1.1002	2.5130	2.7933	3.4908	1.5515	2.1918	2.1787
H10	2.1919	3.0998	2.5471	2.5323	2.4954	3.3519	3.9702	4.1590	1.1002		2.8735	2.7145	3.8937	2.1916	2.4583	3.0844
C11	3.8954	4.1003	4.3468	4.6741	2.7953	1.5510	2.2250	2.2086	2.5130	2.8735		1.1032	1.1036	1.5555	2.2124	2.1886
H12	4.3004	4.7431	4.6743	4.9525	3.1463	2.1851	2.4458	3.0950	2.7933	2.7145	1.1032		1.7922	2.1864	2.5127	3.0949
H13	4.7436	4.8110	5.0898	5.6182	3.7792	2.1963	2.7232	2.4667	3.4908	3.8937	1.1036	1.7922		2.2117	2.6115	2.5148
C14	2.5996	2.8330	2.8808	3.5501	2.7885	2.4988	3.4543	2.9087	1.5515	2.1916	1.5555	2.1864	2.2117		1.1041	1.1043
H15	3.0091	3.4013	2.8778	3.9831	3.7766	3.4806	4.3373	3.9273	2.1918	2.4583	2.2124	2.5127	2.6115	1.1041		1.7938
H16	2.7077	2.4994	3.0155	3.7414	3.1266	2.7771	3.8472	2.7549	2.1787	3.0844	2.1886	3.0949	2.5148	1.1043	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	110.058	C1	C9	H10	111.002
C1	C9	C14	114.346	H2	C1	H3	109.050
H2	C1	H4	108.532	H2	C1	C9	110.136
H3	C1	H4	108.120	H3	C1	C9	109.871
H4	C1	C9	111.077	S5	C6	H7	107.838
S5	C6	H8	107.543	S5	C6	C11	105.566
S5	C9	H10	105.959	S5	C9	C14	104.652
C6	S5	C9	92.148	C6	C11	H12	109.677
C6	C11	H13	110.529	C6	C11	C14	107.105
H7	C6	H8	110.516	H7	C6	C11	113.197
H8	C6	C11	111.822	C9	C14	C11	107.965
C9	C14	H15	110.100	C9	C14	H16	109.081
H10	C9	C14	110.313	C11	C14	H15	111.453
C11	C14	H16	109.574	H12	C11	H13	108.616
H12	C11	C14	109.472	H13	C11	C14	111.425
H15	C14	H16	108.637

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

using model chemistry: BLYP/3-21G

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	-0.505
2	H	0.192
3	H	0.179
4	H	0.191
5	S	0.174
6	C	-0.548
7	H	0.212
8	H	0.210
9	C	-0.391
10	H	0.210
11	C	-0.349
12	H	0.191
13	H	0.187
14	C	-0.326
15	H	0.185
16	H	0.188

	x	y	z	Total
	0.314	2.386	0.046	2.407
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>	213.180
(<r²>)^1/2	14.601

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

using model chemistry: BLYP/3-21G

States and conformations

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