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	-592.642654
Energy at 298.15K	-592.654773
Nuclear repulsion energy	313.338711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3048	3013	8.70
2	A	3024	2990	29.05
3	A	3014	2980	36.03
4	A	2961	2928	20.10
5	A	2954	2921	28.13
6	A	2943	2910	17.84
7	A	1392	1376	7.08
8	A	1375	1359	17.59
9	A	1359	1344	13.59
10	A	1314	1299	0.64
11	A	1258	1244	1.25
12	A	1206	1192	0.18
13	A	1176	1163	4.56
14	A	1038	1026	0.83
15	A	1014	1002	1.54
16	A	943	932	6.81
17	A	834	825	4.34
18	A	787	778	1.81
19	A	666	659	3.54
20	A	468	463	0.59
21	A	353	349	0.61
22	A	332	328	0.08
23	A	173	171	1.48
24	A	3050	3015	5.33
25	A	3014	2980	17.29
26	A	2962	2929	10.91
27	A	2957	2924	35.86
28	A	1369	1353	10.00
29	A	1357	1341	3.17
30	A	1323	1308	0.19
31	A	1295	1281	1.50
32	A	1228	1214	0.09
33	A	1213	1200	13.88
34	A	1125	1113	0.14
35	A	1076	1063	0.00
36	A	1033	1021	1.27
37	A	945	935	1.65
38	A	860	850	2.67
39	A	759	750	0.07
40	A	688	680	0.03
41	A	389	385	0.18
42	A	230	228	0.62

Atom	x (Å)	y (Å)	z (Å)
S1	-0.768	-1.290	0.000
C2	0.815	1.499	0.000
C3	0.145	0.998	1.264
C4	0.145	0.998	-1.264
C5	0.145	-0.510	1.358
C6	0.145	-0.510	-1.358
H7	0.835	2.606	0.000
H8	1.878	1.167	0.000
H9	1.186	-0.901	1.359
H10	1.186	-0.901	-1.359
H11	0.663	1.415	2.153
H12	0.663	1.415	-2.153
H13	-0.904	1.359	1.299
H14	-0.904	1.359	-1.299
H15	-0.344	-0.861	-2.287
H16	-0.344	-0.861	2.287

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2067	2.7684	2.7684	1.8128	1.8128	4.2133	3.6109	2.4112	2.4112	3.7413	3.7413	2.9535	2.9535	2.3652	2.3652
C2	3.2067		1.5160	1.5160	2.5161	2.5161	1.1078	1.1133	2.7823	2.7823	2.1596	2.1596	2.1594	2.1594	3.4849	3.4849
C3	2.7684	1.5160		2.5280	1.5108	3.0250	2.1592	2.1519	2.1670	3.4011	1.1101	3.4808	1.1103	2.7925	4.0379	2.1774
C4	2.7684	1.5160	2.5280		3.0250	1.5108	2.1592	2.1519	3.4011	2.1670	3.4808	1.1101	2.7925	1.1103	2.1774	4.0379
C5	1.8128	2.5161	1.5108	3.0250		2.7169	3.4692	2.7683	1.1115	2.9360	2.1459	4.0375	2.1445	3.4139	3.6949	1.1067
C6	1.8128	2.5161	3.0250	1.5108	2.7169		3.4692	2.7683	2.9360	1.1115	4.0375	2.1459	3.4139	2.1445	1.1067	3.6949
H7	4.2133	1.1078	2.1592	2.1592	3.4692	3.4692		1.7772	3.7774	3.7774	2.4664	2.4664	2.5037	2.5037	4.3181	4.3181
H8	3.6109	1.1133	2.1519	2.1519	2.7683	2.7683	1.7772		2.5696	2.5696	2.4840	2.4840	3.0766	3.0766	3.7794	3.7794
H9	2.4112	2.7823	2.1670	3.4011	1.1115	2.9360	3.7774	2.5696		2.7182	2.5026	4.2385	3.0787	4.0666	3.9542	1.7896
H10	2.4112	2.7823	3.4011	2.1670	2.9360	1.1115	3.7774	2.5696	2.7182		4.2385	2.5026	4.0666	3.0787	1.7896	3.9542
H11	3.7413	2.1596	1.1101	3.4808	2.1459	4.0375	2.4664	2.4840	2.5026	4.2385		4.3051	1.7862	3.7909	5.0897	2.4925
H12	3.7413	2.1596	3.4808	1.1101	4.0375	2.1459	2.4664	2.4840	4.2385	2.5026	4.3051		3.7909	1.7862	2.4925	5.0897
H13	2.9535	2.1594	1.1103	2.7925	2.1445	3.4139	2.5037	3.0766	3.0787	4.0666	1.7862	3.7909		2.5970	4.2545	2.4942
H14	2.9535	2.1594	2.7925	1.1103	3.4139	2.1445	2.5037	3.0766	4.0666	3.0787	3.7909	1.7862	2.5970		2.4942	4.2545
H15	2.3652	3.4849	4.0379	2.1774	3.6949	1.1067	4.3181	3.7794	3.9542	1.7896	5.0897	2.4925	4.2545	2.4942		4.5742
H16	2.3652	3.4849	2.1774	4.0379	1.1067	3.6949	4.3181	3.7794	1.7896	3.9542	2.4925	5.0897	2.4942	4.2545	4.5742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.490	S1	C5	H9	108.700
S1	C5	H16	105.663	S1	C6	C4	112.490
S1	C6	H10	108.700	S1	C6	H15	105.663
C2	C3	C5	112.458	C2	C3	H11	109.675
C2	C3	H13	109.647	C2	C4	C6	112.458
C2	C4	H12	109.675	C2	C4	H14	109.647
C3	C2	C4	112.979	C3	C2	H7	109.785
C3	C2	H8	108.890	C3	C5	H9	110.526
C3	C5	H16	111.655	C4	C2	H7	109.785
C4	C2	H8	108.890	C4	C6	H10	110.526
C4	C6	H15	111.655	C5	S1	C6	97.068
C5	C3	H11	108.958	C5	C3	H13	108.842
C6	C4	H12	108.958	C6	C4	H14	108.842
H7	C2	H8	106.282	H9	C5	H16	107.563
H10	C6	H15	107.563	H11	C3	H13	107.111
H12	C4	H14	107.111

All results from a given calculation for C₅H₁₀S (2H-Thiopyran, tetrahydro-)

using model chemistry: LSDA/aug-cc-pVDZ

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	0.355
2	C	0.624
3	C	0.778
4	C	0.778
5	C	0.271
6	C	0.271
7	H	-0.323
8	H	-0.363
9	H	-0.265
10	H	-0.265
11	H	-0.312
12	H	-0.312
13	H	-0.343
14	H	-0.343
15	H	-0.274
16	H	-0.274

	x	y	z	Total
	1.252	1.384	0.000	1.866
CHELPG
AIM
ESP

	x	y	z
x	11.449	0.960	0.000
y	0.960	12.818	0.000
z	0.000	0.000	13.250

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10S (2H-Thiopyran, tetrahydro-)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀S (2H-Thiopyran, tetrahydro-)