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	-556.749232
Energy at 298.15K	-556.759933
HF Energy	-556.749232
Nuclear repulsion energy	236.790249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3109	3010	22.96
2	A	3101	3003	25.44
3	A	3086	2988	46.40
4	A	3076	2979	32.30
5	A	3041	2945	21.23
6	A	3025	2929	8.92
7	A	3022	2926	21.80
8	A	3015	2920	38.42
9	A	2999	2904	24.79
10	A	2670	2586	4.78
11	A	1518	1470	3.98
12	A	1506	1459	6.80
13	A	1505	1458	2.34
14	A	1500	1452	8.31
15	A	1487	1440	1.02
16	A	1415	1370	7.94
17	A	1413	1368	0.39
18	A	1373	1330	1.70
19	A	1324	1282	10.57
20	A	1306	1265	2.09
21	A	1269	1229	5.52
22	A	1180	1142	1.79
23	A	1117	1081	9.15
24	A	1115	1080	1.32
25	A	1026	993	0.14
26	A	1001	969	5.27
27	A	965	935	2.86
28	A	867	839	4.22
29	A	841	814	4.04
30	A	782	757	6.39
31	A	597	578	4.68
32	A	443	429	0.42
33	A	362	351	0.74
34	A	317	307	1.68
35	A	247	239	0.60
36	A	229	221	7.77
37	A	220	213	5.38
38	A	207	201	0.25
39	A	112	108	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.956	-1.220	-0.005
H2	1.186	-1.010	1.304
C3	1.232	1.555	-0.012
H4	1.422	1.594	1.063
H5	0.827	2.525	-0.318
C6	0.240	0.441	-0.347
H7	0.092	0.407	-1.430
C8	-1.118	0.655	0.332
H9	-1.434	1.683	0.120
H10	-0.983	0.589	1.417
C11	-2.209	-0.315	-0.116
H12	-2.382	-0.238	-1.193
H13	-1.932	-1.347	0.107
H14	-3.151	-0.095	0.391
H15	2.185	1.399	-0.520

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3465	2.7894	3.0460	3.7606	1.8410	2.3285	2.8158	3.7622	3.0090	3.2931	3.6759	2.8924	4.2765	2.9387
H2	1.3465		2.8838	2.6252	3.9057	2.3929	3.2678	3.0038	3.9390	2.6967	3.7447	4.4225	3.3566	4.5257	3.1824
C3	2.7894	2.8838		1.0930	1.0943	1.5288	2.1515	2.5405	2.6729	2.8079	3.9183	4.2037	4.2954	4.7015	1.0903
H4	3.0460	2.6252	1.0930		1.7686	2.1709	3.0649	2.8050	3.0092	2.6303	4.2684	4.7868	4.5619	4.9216	1.7680
H5	3.7606	3.9057	1.0943	1.7686		2.1651	2.5031	2.7757	2.4526	3.1675	4.1627	4.3241	4.7735	4.8164	1.7753
C6	1.8410	2.3929	1.5288	2.1709	2.1651		1.0937	1.5333	2.1360	2.1512	2.5737	2.8376	2.8500	3.5120	2.1743
H7	2.3285	3.2678	2.1515	3.0649	2.5031	1.0937		2.1516	2.5217	3.0480	2.7461	2.5671	3.0875	3.7527	2.4884
C8	2.8158	3.0038	2.5405	2.8050	2.7757	1.5333	2.1516		1.0963	1.0949	1.5271	2.1724	2.1725	2.1681	3.4909
H9	3.7622	3.9390	2.6729	3.0092	2.4526	2.1360	2.5217	1.0963		1.7552	2.1561	2.5121	3.0703	2.4867	3.6859
H10	3.0090	2.6967	2.8079	2.6303	3.1675	2.1512	3.0480	1.0949	1.7552		2.1610	3.0741	2.5226	2.4947	3.8000
C11	3.2931	3.7447	3.9183	4.2684	4.1627	2.5737	2.7461	1.5271	2.1561	2.1610		1.0935	1.0911	1.0923	4.7334
H12	3.6759	4.4225	4.2037	4.7868	4.3241	2.8376	2.5671	2.1724	2.5121	3.0741	1.0935		1.7670	1.7662	4.8973
H13	2.8924	3.3566	4.2954	4.5619	4.7735	2.8500	3.0875	2.1725	3.0703	2.5226	1.0911	1.7670		1.7702	4.9879
H14	4.2765	4.5257	4.7015	4.9216	4.8164	3.5120	3.7527	2.1681	2.4867	2.4947	1.0923	1.7662	1.7702		5.6155
H15	2.9387	3.1824	1.0903	1.7680	1.7753	2.1743	2.4884	3.4909	3.6859	3.8000	4.7334	4.8973	4.9879	5.6155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.408	S1	C6	H7	101.989
S1	C6	C8	112.808	H2	S1	C6	96.065
C3	C6	H7	109.128	C3	C6	C8	112.128
H4	C3	H5	107.911	H4	C3	C6	110.692
H4	C3	H15	108.148	H5	C3	C6	110.155
H5	C3	H15	108.709	C6	C3	H15	111.132
C6	C8	H9	107.478	C6	C8	H10	108.728
C6	C8	C11	114.488	H7	C6	C8	108.823
C8	C11	H12	110.904	C8	C11	H13	111.054
C8	C11	H14	110.634	H9	C8	H10	106.458
H9	C8	C11	109.448	H10	C8	C11	109.913
H12	C11	H13	107.971	H12	C11	H14	107.812
H13	C11	H14	108.346

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

using model chemistry: TPSSh/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	S	-0.172
2	H	0.073
3	C	-0.206
4	H	0.071
5	H	0.068
6	C	-0.036
7	H	0.073
8	C	-0.088
9	H	0.060
10	H	0.064
11	C	-0.224
12	H	0.064
13	H	0.088
14	H	0.074
15	H	0.090

	x	y	z	Total
	-0.571	1.555	0.398	1.704
CHELPG
AIM
ESP

	x	y	z
x	10.926	-0.258	0.179
y	-0.258	10.936	-0.100
z	0.179	-0.100	8.921

<r²>	188.349
(<r²>)^1/2	13.724

All results from a given calculation for CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)