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	-594.772169
Energy at 298.15K	-594.783936
Nuclear repulsion energy	309.100128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3011	17.93
2	A	3119	3007	28.05
3	A	3100	2989	29.91
4	A	3090	2980	44.04
5	A	3079	2969	28.71
6	A	3065	2955	27.98
7	A	3047	2938	10.80
8	A	3042	2933	27.82
9	A	3033	2925	57.63
10	A	3029	2920	8.53
11	A	1510	1456	1.08
12	A	1504	1450	6.91
13	A	1494	1441	8.29
14	A	1492	1439	4.71
15	A	1488	1435	2.66
16	A	1418	1367	4.40
17	A	1379	1330	2.03
18	A	1358	1309	0.67
19	A	1324	1277	0.06
20	A	1302	1256	6.76
21	A	1285	1239	25.58
22	A	1237	1193	4.62
23	A	1200	1157	6.47
24	A	1155	1114	0.42
25	A	1106	1066	0.24
26	A	1074	1036	2.03
27	A	1037	1000	4.73
28	A	1029	992	0.35
29	A	977	942	2.34
30	A	951	917	1.94
31	A	898	866	0.75
32	A	868	837	2.13
33	A	845	815	1.67
34	A	679	654	2.18
35	A	622	599	4.08
36	A	527	508	0.59
37	A	459	442	0.10
38	A	412	397	0.70
39	A	285	275	0.99
40	A	255	245	0.13
41	A	239	230	0.18
42	A	93	89	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	-2.284	0.128	0.215
H2	-2.226	0.013	1.302
H3	-2.860	1.034	-0.010
H4	-2.838	-0.727	-0.186
S5	0.124	-1.305	-0.071
C6	1.680	-0.365	0.288
H7	2.514	-0.836	-0.239
H8	1.881	-0.406	1.362
C9	-0.888	0.229	-0.398
H10	-0.979	0.323	-1.486
C11	1.426	1.076	-0.178
H12	1.593	1.150	-1.259
H13	2.114	1.774	0.312
C14	-0.040	1.390	0.141
H15	-0.364	2.341	-0.300
H16	-0.177	1.465	1.228

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0949	1.0973	1.0946	2.8163	3.9949	4.9144	4.3524	1.5275	2.1526	3.8489	4.2720	4.6971	2.5756	2.9748	2.6929
H2	1.0949		1.7797	1.7717	3.0241	4.0531	5.0557	4.1282	2.1740	3.0702	4.0809	4.7370	4.7871	2.8325	3.3842	2.5119
H3	1.0973	1.7797		1.7692	3.7919	4.7600	5.6945	5.1412	2.1648	2.4942	4.2894	4.6266	5.0395	2.8467	2.8327	2.9861
H4	1.0946	1.7717	1.7692		3.0203	4.5572	5.3533	4.9767	2.1815	2.4991	4.6291	4.9305	5.5702	3.5236	3.9425	3.7259
S5	2.8163	3.0241	3.7919	3.0203		1.8527	2.4411	2.4388	1.8666	2.4229	2.7154	3.0982	3.6862	2.7080	3.6852	3.0739
C6	3.9949	4.0531	4.7600	4.5572	1.8527		1.0926	1.0941	2.7236	3.2698	1.5354	2.1671	2.1830	2.4615	3.4414	2.7717
H7	4.9144	5.0557	5.6945	5.3533	2.4411	1.0926		1.7745	3.5684	3.8861	2.2005	2.4154	2.6973	3.4087	4.2866	3.8322
H8	4.3524	4.1282	5.1412	4.9767	2.4388	1.0941	1.7745		3.3418	4.1018	2.1849	3.0621	2.4309	2.8992	3.9173	2.7844
C9	1.5275	2.1740	2.1648	2.1815	1.8666	2.7236	3.5684	3.3418		1.0963	2.4740	2.7837	3.4507	1.5355	2.1782	2.1624
H10	2.1526	3.0702	2.4942	2.4991	2.4229	3.2698	3.8861	4.1018	1.0963		2.8397	2.7119	3.8616	2.1605	2.4201	3.0518
C11	3.8489	4.0809	4.2894	4.6291	2.7154	1.5354	2.2005	2.1849	2.4740	2.8397		1.0968	1.0963	1.5324	2.1948	2.1671
H12	4.2720	4.7370	4.6266	4.9305	3.0982	2.1671	2.4154	3.0621	2.7837	2.7119	1.0968		1.7693	2.1642	2.4831	3.0689
H13	4.6971	4.7871	5.0395	5.5702	3.6862	2.1830	2.6973	2.4309	3.4507	3.8616	1.0963	1.7693		2.1949	2.6147	2.4868
C14	2.5756	2.8325	2.8467	3.5236	2.7080	2.4615	3.4087	2.8992	1.5355	2.1605	1.5324	2.1642	2.1949		1.0970	1.0983
H15	2.9748	3.3842	2.8327	3.9425	3.6852	3.4414	4.2866	3.9173	2.1782	2.4201	2.1948	2.4831	2.6147	1.0970		1.7710
H16	2.6929	2.5119	2.9861	3.7259	3.0739	2.7717	3.8322	2.7844	2.1624	3.0518	2.1671	3.0689	2.4868	1.0983	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.763	C1	C9	H10	109.153
C1	C9	C14	114.469	H2	C1	H3	108.551
H2	C1	H4	108.031	H2	C1	C9	110.913
H3	C1	H4	107.644	H3	C1	C9	110.045
H4	C1	C9	111.541	S5	C6	H7	109.221
S5	C6	H8	108.977	S5	C6	C11	106.165
S5	C9	H10	106.823	S5	C9	C14	105.081
C6	S5	C9	94.160	C6	C11	H12	109.712
C6	C11	H13	111.000	C6	C11	C14	106.721
H7	C6	H8	108.484	H7	C6	C11	112.628
H8	C6	C11	111.285	C9	C14	C11	107.498
C9	C14	H15	110.565	C9	C14	H16	109.252
H10	C9	C14	109.225	C11	C14	H15	112.118
C11	C14	H16	109.835	H12	C11	H13	107.555
H12	C11	C14	109.689	H13	C11	C14	112.162
H15	C14	H16	107.555

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

using model chemistry: B3LYP/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	ESP
1	C	-0.538	-0.397
2	H	0.159	0.089
3	H	0.145	0.079
4	H	0.155	0.144
5	S	0.025	-0.351
6	C	-0.449	-0.006
7	H	0.173	0.091
8	H	0.177	0.082
9	C	-0.065	0.279
10	H	0.171	0.014
11	C	-0.227	-0.280
12	H	0.153	0.098
13	H	0.148	0.094
14	C	-0.326	-0.024
15	H	0.147	0.031
16	H	0.151	0.057

	x	y	z	Total
	0.389	2.143	0.001	2.178
CHELPG
AIM
ESP	0.375	2.142	-0.018	2.175

	x	y	z
x	12.798	-0.111	0.103
y	-0.111	11.805	-0.016
z	0.103	-0.016	9.692

<r²>	206.465
(<r²>)^1/2	14.369

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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