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	-592.778241
Energy at 298.15K	-592.790155
Nuclear repulsion energy	302.353466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	2947	106.13
2	A	3222	2933	30.89
3	A	3217	2929	18.38
4	A	3201	2914	41.39
5	A	3192	2906	20.45
6	A	3186	2900	50.13
7	A	3173	2889	19.93
8	A	3168	2885	39.52
9	A	3168	2884	0.58
10	A	2845	2590	4.56
11	A	1645	1498	0.72
12	A	1621	1476	3.64
13	A	1619	1474	3.19
14	A	1608	1464	0.24
15	A	1489	1355	4.99
16	A	1471	1339	0.43
17	A	1460	1329	0.54
18	A	1443	1314	3.59
19	A	1414	1288	0.73
20	A	1391	1266	18.21
21	A	1374	1251	1.65
22	A	1339	1219	4.31
23	A	1310	1192	0.51
24	A	1271	1158	5.01
25	A	1198	1091	0.93
26	A	1122	1021	1.40
27	A	1069	973	0.11
28	A	1048	954	0.38
29	A	1018	927	1.41
30	A	994	905	1.62
31	A	949	864	6.26
32	A	942	857	0.60
33	A	886	806	1.92
34	A	864	787	3.97
35	A	800	728	2.01
36	A	668	608	0.24
37	A	492	448	0.08
38	A	391	356	1.42
39	A	266	243	2.31
40	A	213	194	17.06
41	A	177	161	0.58
42	A	40	37	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.581	1.232	-0.662
H2	-2.210	1.104	1.033
C3	-1.900	0.778	0.046
H4	-2.439	-1.122	-0.904
H5	-2.409	-1.192	0.831
C6	-1.908	-0.769	-0.030
H7	-0.138	-1.438	-1.095
H8	-0.222	-2.075	0.528
C9	-0.427	-1.202	-0.077
H10	-0.190	2.147	0.229
H11	-0.241	1.245	-1.269
C12	-0.445	1.188	-0.206
H13	0.308	0.087	1.475
C14	0.347	0.031	0.395
H15	2.528	1.044	0.489
S16	2.100	-0.075	-0.089

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7399	1.0820	2.3705	2.8516	2.2031	3.6448	4.2326	3.3020	2.7107	2.4171	2.1849	3.7718	3.3366	5.2402	4.8935
H2	1.7399		1.0837	2.9598	2.3131	2.1743	3.9091	3.7831	3.1183	2.4107	3.0320	2.1577	2.7511	2.8451	4.7688	4.6064
C3	1.0820	1.0837		2.1923	2.1807	1.5491	3.0533	3.3453	2.4712	2.1979	2.1682	1.5332	2.7199	2.3941	4.4582	4.0925
H4	2.3705	2.9598	2.1923		1.7370	1.0819	2.3309	2.8062	2.1768	4.1266	3.2509	3.1312	3.8304	3.2835	5.5949	4.7292
H5	2.8516	2.3131	2.1807	1.7370		1.0823	2.9882	2.3785	2.1798	4.0536	3.8794	3.2556	3.0714	3.0467	5.4303	4.7356
C6	2.2031	2.1743	1.5491	1.0819	1.0823		2.1718	2.2050	1.5437	3.3942	2.8932	2.4502	2.8128	2.4306	4.8202	4.0684
H7	3.6448	3.9091	3.0533	2.3309	2.9882	2.1718		1.7449	1.0844	3.8220	2.6912	2.7899	3.0215	2.1476	3.9715	2.8066
H8	4.2326	3.7831	3.3453	2.8062	2.3785	2.2050	1.7449		1.0815	4.2325	3.7754	3.3522	2.4192	2.1855	4.1580	3.1259
C9	3.3020	3.1183	2.4712	2.1768	2.1798	1.5437	1.0844	1.0815		3.3711	2.7287	2.3939	2.1473	1.5305	3.7545	2.7673
H10	2.7107	2.4107	2.1979	4.1266	4.0536	3.3942	3.8220	4.2325	3.3711		1.7494	1.0829	2.4586	2.1894	2.9447	3.2065
H11	2.4171	3.0320	2.1682	3.2509	3.8794	2.8932	2.6912	3.7754	2.7287	1.7494		1.0842	3.0293	2.1426	3.2864	2.9356
C12	2.1849	2.1577	1.5332	3.1312	3.2556	2.4502	2.7899	3.3522	2.3939	1.0829	1.0842		2.1462	1.5257	3.0561	2.8433
H13	3.7718	2.7511	2.7199	3.8304	3.0714	2.8128	3.0215	2.4192	2.1473	2.4586	3.0293	2.1462		1.0825	2.6106	2.3840
C14	3.3366	2.8451	2.3941	3.2835	3.0467	2.4306	2.1476	2.1855	1.5305	2.1894	2.1426	1.5257	1.0825		2.4062	1.8214
H15	5.2402	4.7688	4.4582	5.5949	5.4303	4.8202	3.9715	4.1580	3.7545	2.9447	3.2864	3.0561	2.6106	2.4062		1.3298
S16	4.8935	4.6064	4.0925	4.7292	4.7356	4.0684	2.8066	3.1259	2.7673	3.2065	2.9356	2.8433	2.3840	1.8214	1.3298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.911	H1	C3	C6	112.504
H1	C3	C12	112.174	H2	C3	C6	110.093
H2	C3	C12	109.889	C3	C6	H4	111.637
C3	C6	H5	110.685	C3	C6	C9	106.069
C3	C12	H10	113.193	C3	C12	H11	110.700
C3	C12	C14	103.011	H4	C6	H5	106.754
H4	C6	C9	110.772	H5	C6	C9	110.993
C6	C3	C12	105.298	C6	C9	H7	110.226
C6	C9	H8	113.080	C6	C9	C14	104.488
H7	C9	H8	107.333	H7	C9	C14	109.242
H8	C9	C14	112.449	C9	C14	C12	103.128
C9	C14	H13	109.329	C9	C14	S16	110.999
H10	C12	H11	107.659	H10	C12	C14	113.037
H11	C12	C14	109.191	C12	C14	H13	109.577
C12	C14	S16	116.033	H13	C14	S16	107.626
C14	S16	H15	98.357

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: HF/aug-cc-pVTZ

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	H	0.354
2	H	0.173
3	C	-0.519
4	H	0.285
5	H	0.247
6	C	-0.608
7	H	0.232
8	H	0.375
9	C	-0.580
10	H	0.365
11	H	0.215
12	C	-0.593
13	H	0.285
14	C	0.220
15	H	0.041
16	S	-0.492

	x	y	z	Total
	-1.675	0.723	0.702	1.955
CHELPG
AIM
ESP

	x	y	z
x	13.353	0.106	-0.035
y	0.106	10.783	-0.013
z	-0.035	-0.013	9.587

<r²>	229.822
(<r²>)^1/2	15.160

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)