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	-554.745980
Energy at 298.15K	-554.756574
Nuclear repulsion energy	238.581199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3044	8.75
2	A	3071	3036	11.71
3	A	3051	3017	17.67
4	A	3039	3005	19.21
5	A	2994	2960	16.75
6	A	2970	2937	21.87
7	A	2970	2936	16.01
8	A	2960	2927	15.11
9	A	2946	2913	17.19
10	A	2593	2563	1.63
11	A	1406	1390	6.97
12	A	1392	1377	11.67
13	A	1391	1375	5.79
14	A	1386	1371	14.15
15	A	1375	1359	1.00
16	A	1326	1311	4.34
17	A	1319	1304	22.42
18	A	1302	1287	3.69
19	A	1245	1231	9.66
20	A	1224	1210	0.11
21	A	1197	1183	4.05
22	A	1140	1127	2.36
23	A	1114	1102	0.80
24	A	1072	1060	3.49
25	A	1043	1032	3.88
26	A	957	946	8.03
27	A	922	911	4.03
28	A	845	836	2.51
29	A	826	817	5.28
30	A	748	740	9.28
31	A	610	604	2.86
32	A	450	445	0.24
33	A	367	363	0.68
34	A	321	318	0.88
35	A	247	244	0.06
36	A	224	221	0.36
37	A	219	216	1.31
38	A	187	185	13.43
39	A	116	115	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.922	-1.220	-0.006
H2	1.153	-0.980	1.323
C3	1.238	1.521	-0.011
H4	1.425	1.536	1.082
H5	0.849	2.519	-0.299
C6	0.240	0.444	-0.352
H7	0.084	0.412	-1.453
C8	-1.097	0.667	0.322
H9	-1.409	1.713	0.107
H10	-0.942	0.615	1.422
C11	-2.174	-0.297	-0.107
H12	-2.374	-0.210	-1.194
H13	-1.856	-1.340	0.091
H14	-3.125	-0.113	0.426
H15	2.205	1.355	-0.519

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3694	2.7586	3.0049	3.7505	1.8314	2.3362	2.7825	3.7474	2.9792	3.2317	3.6465	2.7822	4.2171	2.9218
H2	1.3694		2.8352	2.5417	3.8679	2.3807	3.2837	2.9626	3.9101	2.6346	3.6849	4.4010	3.2712	4.4556	3.1538
C3	2.7586	2.8352		1.1091	1.1091	1.5070	2.1539	2.5082	2.6562	2.7612	3.8672	4.1765	4.2149	4.6787	1.1048
H4	3.0049	2.5417	1.1091		1.7903	2.1573	3.0802	2.7739	3.0021	2.5625	4.2105	4.7607	4.4741	4.8834	1.7897
H5	3.7505	3.8679	1.1091	1.7903		2.1624	2.5208	2.7566	2.4311	3.1289	4.1355	4.3166	4.7281	4.8204	1.8008
C6	1.8314	2.3807	1.5070	2.1573	2.1624		1.1120	1.5138	2.1303	2.1384	2.5371	2.8233	2.7881	3.4981	2.1720
H7	2.3362	3.2837	2.1539	3.0802	2.5208	1.1120		2.1472	2.5212	3.0591	2.7230	2.5495	3.0363	3.7556	2.5018
C8	2.7825	2.9626	2.5082	2.7739	2.7566	1.5138	2.1472		1.1120	1.1121	1.5079	2.1674	2.1579	2.1749	3.4759
H9	3.7474	3.9101	2.6562	3.0021	2.4311	2.1303	2.5212	1.1120		1.7750	2.1615	2.5143	3.0851	2.5255	3.6850
H10	2.9792	2.6346	2.7612	2.5625	3.1289	2.1384	3.0591	1.1121	1.7750		2.1650	3.0940	2.5349	2.5068	3.7702
C11	3.2317	3.6849	3.8672	4.2105	4.1355	2.5371	2.7230	1.5079	2.1615	2.1650		1.1085	1.1076	1.1056	4.6982
H12	3.6465	4.4010	4.1765	4.7607	4.3166	2.8233	2.5495	2.1674	2.5143	3.0940	1.1085		1.7881	1.7880	4.8862
H13	2.7822	3.2712	4.2149	4.4741	4.7281	2.7881	3.0363	2.1579	3.0851	2.5349	1.1076	1.7881		1.7961	4.9117
H14	4.2171	4.4556	4.6787	4.8834	4.8204	3.4981	3.7556	2.1749	2.5255	2.5068	1.1056	1.7880	1.7961		5.6080
H15	2.9218	3.1538	1.1048	1.7897	1.8008	2.1720	2.5018	3.4759	3.6850	3.7702	4.6982	4.8862	4.9117	5.6080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.072	S1	C6	H7	102.295
S1	C6	C8	112.222	H2	S1	C6	95.013
C3	C6	H7	109.736	C3	C6	C8	112.264
H4	C3	H5	107.622	H4	C3	C6	110.171
H4	C3	H15	107.882	H5	C3	C6	110.574
H5	C3	H15	108.860	C6	C3	H15	111.607
C6	C8	H9	107.466	C6	C8	H10	108.076
C6	C8	C11	114.202	H7	C6	C8	108.755
C8	C11	H12	110.942	C8	C11	H13	110.247
C8	C11	H14	111.716	H9	C8	H10	105.901
H9	C8	C11	110.271	H10	C8	C11	110.541
H12	C11	H13	107.583	H12	C11	H14	107.715
H13	C11	H14	108.495

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

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	0.144
2	H	0.083
3	C	0.852
4	H	-0.198
5	H	-0.192
6	C	-0.254
7	H	-0.501
8	C	1.014
9	H	-0.365
10	H	-0.422
11	C	0.601
12	H	-0.180
13	H	-0.204
14	H	-0.182
15	H	-0.193

	x	y	z	Total
	-0.525	1.578	0.366	1.703
CHELPG
AIM
ESP

	x	y	z
x	12.418	-0.155	0.108
y	-0.155	12.132	-0.075
z	0.108	-0.075	10.044

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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