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	-594.332022
Energy at 298.15K	-594.343945
HF Energy	-594.074127
Nuclear repulsion energy	312.467632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3007	15.34
2	A	3160	2999	30.22
3	A	3159	2999	16.48
4	A	3150	2990	25.94
5	A	3130	2971	27.86
6	A	3113	2955	11.67
7	A	3107	2950	44.41
8	A	3086	2930	32.99
9	A	3079	2923	23.65
10	A	3072	2916	8.93
11	A	1560	1481	5.43
12	A	1556	1477	1.35
13	A	1544	1466	4.81
14	A	1537	1459	3.15
15	A	1529	1451	3.32
16	A	1459	1385	8.25
17	A	1408	1337	6.28
18	A	1378	1308	0.78
19	A	1354	1285	4.77
20	A	1332	1264	7.49
21	A	1293	1227	14.18
22	A	1264	1200	3.99
23	A	1210	1149	1.97
24	A	1165	1106	0.13
25	A	1106	1050	1.16
26	A	1097	1041	0.88
27	A	1065	1011	0.33
28	A	1015	964	1.27
29	A	986	936	0.16
30	A	951	903	0.57
31	A	925	878	2.51
32	A	877	832	0.89
33	A	815	774	1.28
34	A	734	697	4.79
35	A	701	666	2.64
36	A	620	588	0.82
37	A	501	476	0.08
38	A	384	365	0.10
39	A	357	339	0.12
40	A	236	224	0.09
41	A	198	188	0.28
42	A	113	108	2.59

Atom	x (Å)	y (Å)	z (Å)
S1	1.628	-0.392	-0.010
C2	-2.268	-0.213	0.419
H3	-1.955	0.005	1.442
H4	-3.020	0.522	0.122
H5	-2.721	-1.205	0.394
C6	-0.008	-1.191	-0.050
H7	-0.223	-1.423	0.993
H8	-0.031	-2.122	-0.615
C9	-1.060	-0.156	-0.526
H10	-1.397	-0.349	-1.547
C11	0.756	1.109	0.531
H12	1.415	1.979	0.530
H13	0.345	0.956	1.531
C14	-0.350	1.210	-0.512
H15	0.166	1.324	-1.468
H16	-1.042	2.045	-0.387

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.9233	3.8857	4.7387	4.4420	1.8204	2.3437	2.4714	2.7469	3.3929	1.8180	2.4410	2.4168	2.5944	2.6839	3.6348
C2	3.9233		1.0911	1.0929	1.0909	2.5072	2.4444	3.1174	1.5353	2.1546	3.3023	4.2869	3.0706	2.5636	3.4420	2.6935
H3	3.8857	1.0911		1.7731	1.7745	2.7290	2.2891	3.5292	2.1678	3.0604	3.0653	4.0098	2.4898	2.8009	3.8341	2.8882
H4	4.7387	1.0929	1.7731		1.7740	3.4697	3.5164	4.0581	2.1731	2.4854	3.8435	4.6858	3.6737	2.8294	3.6500	2.5483
H5	4.4420	1.0909	1.7745	1.7740		2.7490	2.5776	3.0154	2.1692	2.5001	4.1787	5.2208	3.9191	3.5036	4.2656	3.7411
C6	1.8204	2.5072	2.7290	3.4697	2.7490		1.0900	1.0889	1.5508	2.2087	2.4921	3.5224	2.6900	2.4691	2.8918	3.4145
H7	2.3437	2.4444	2.2891	3.5164	2.5776	1.0900		1.7637	2.1478	2.9968	2.7534	3.8036	2.5044	3.0356	3.7079	3.8218
H8	2.4714	3.1174	3.5292	4.0581	3.0154	1.0889	1.7637		2.2204	2.4241	3.5170	4.4961	3.7712	3.3487	3.5547	4.2942
C9	2.7469	1.5353	2.1678	2.1731	2.1692	1.5508	2.1478	2.2204		1.0918	2.4529	3.4348	2.7284	1.5398	2.1400	2.2062
H10	3.3929	2.1546	3.0604	2.4854	2.5001	2.2087	2.9968	2.4241	1.0918		3.3287	4.1999	3.7699	2.1443	2.2912	2.6842
C11	1.8180	3.3023	3.0653	3.8435	4.1787	2.4921	2.7534	3.5170	2.4529	3.3287		1.0911	1.0924	1.5242	2.0949	2.2259
H12	2.4410	4.2869	4.0098	4.6858	5.2208	3.5224	3.8036	4.4961	3.4348	4.1999	1.0911		1.7870	2.1890	2.4450	2.6233
H13	2.4168	3.0706	2.4898	3.6737	3.9191	2.6900	2.5044	3.7712	2.7284	3.7699	1.0924	1.7870		2.1735	3.0266	2.6059
C14	2.5944	2.5636	2.8009	2.8294	3.5036	2.4691	3.0356	3.3487	1.5398	2.1443	1.5242	2.1890	2.1735		1.0916	1.0919
H15	2.6839	3.4420	3.8341	3.6500	4.2656	2.8918	3.7079	3.5547	2.1400	2.2912	2.0949	2.4450	3.0266	1.0916		1.7742
H16	3.6348	2.6935	2.8882	2.5483	3.7411	3.4145	3.8218	4.2942	2.2062	2.6842	2.2259	2.6233	2.6059	1.0919	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	104.460	S1	C6	H8	113.926
S1	C6	C9	108.876	S1	C11	H12	111.639
S1	C11	H13	109.753	S1	C11	C14	101.476
C2	C9	C6	108.669	C2	C9	H10	109.037
C2	C9	C14	112.956	H3	C2	H4	108.551
H3	C2	H5	108.829	H3	C2	C9	110.110
H4	C2	H5	108.653	H4	C2	C9	110.422
H5	C2	C9	110.228	C6	S1	C11	86.459
C6	C9	H10	112.240	C6	C9	C14	106.050
H7	C6	H8	108.080	H7	C6	C9	107.564
H8	C6	C9	113.367	C9	C14	C11	106.367
C9	C14	H15	107.604	C9	C14	H16	112.814
H10	C9	C14	107.924	C11	C14	H15	105.226
C11	C14	H16	115.623	H12	C11	H13	109.857
H12	C11	C14	112.604	H13	C11	C14	111.265
H15	C14	H16	108.684

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: B2PLYP/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	S	0.071
2	C	-0.466
3	H	0.171
4	H	0.152
5	H	0.155
6	C	-0.433
7	H	0.182
8	H	0.181
9	C	-0.125
10	H	0.153
11	C	-0.439
12	H	0.186
13	H	0.182
14	C	-0.288
15	H	0.161
16	H	0.158

	x	y	z
x	10.321	0.048	0.335
y	0.048	9.971	-0.211
z	0.335	-0.211	8.480

<r²>	195.199
(<r²>)^1/2	13.971

All results from a given calculation for C5H10S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)