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	-556.534922
Energy at 298.15K
HF Energy	-556.534922
Nuclear repulsion energy	223.118451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3141	26.73
2	A'	3085	3085	33.24
3	A'	3065	3065	31.44
4	A'	3061	3061	27.63
5	A'	3058	3058	4.84
6	A'	2735	2735	7.46
7	A'	1488	1488	5.99
8	A'	1477	1477	1.11
9	A'	1471	1471	1.48
10	A'	1468	1468	0.63
11	A'	1410	1410	4.73
12	A'	1395	1395	2.41
13	A'	1329	1329	5.81
14	A'	1239	1239	20.80
15	A'	1143	1143	1.63
16	A'	1097	1097	0.26
17	A'	1060	1060	0.10
18	A'	931	931	2.22
19	A'	846	846	2.15
20	A'	774	774	2.41
21	A'	392	392	0.72
22	A'	326	326	0.79
23	A'	149	149	1.35
24	A"	3148	3148	61.65
25	A"	3144	3144	0.87
26	A"	3112	3112	18.07
27	A"	3092	3092	0.63
28	A"	1473	1473	7.78
29	A"	1325	1325	0.22
30	A"	1303	1303	0.65
31	A"	1224	1224	0.72
32	A"	1071	1071	0.77
33	A"	929	929	1.99
34	A"	800	800	0.00
35	A"	754	754	4.06
36	A"	260	260	0.00
37	A"	143	143	0.76
38	A"	109	109	0.21
39	A"	122i	122i	20.53

Atom	x (Å)	y (Å)	z (Å)
S1	1.373	-1.852	0.000
C2	-0.241	-0.985	0.000
C3	0.000	0.519	0.000
C4	-1.303	1.315	0.000
C5	-1.061	2.821	0.000
H6	0.875	-3.109	0.000
H7	-0.812	-1.279	0.893
H8	-0.812	-1.279	-0.893
H9	0.600	0.792	-0.885
H10	0.600	0.792	0.885
H11	-1.901	1.033	0.883
H12	-1.901	1.033	-0.883
H13	-2.007	3.381	0.000
H14	-0.487	3.126	0.888
H15	-0.487	3.126	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8322	2.7399	4.1462	5.2689	1.3517	2.4288	2.4288	2.8930	2.8930	4.4522	4.4522	6.2295	5.3876	5.3876
C2	1.8322		1.5238	2.5336	3.8936	2.3988	1.0994	1.0994	2.1562	2.1562	2.7584	2.7584	4.7098	4.2131	4.2131
C3	2.7399	1.5238		1.5270	2.5346	3.7318	2.1654	2.1654	1.1032	1.1032	2.1581	2.1581	3.4954	2.7964	2.7964
C4	4.1462	2.5336	1.5270		1.5252	4.9308	2.7869	2.7869	2.1630	2.1630	1.1029	1.1029	2.1826	2.1756	2.1756
C5	5.2689	3.8936	2.5346	1.5252		6.2377	4.2032	4.2032	2.7677	2.7677	2.1634	2.1634	1.0989	1.1007	1.1007
H6	1.3517	2.3988	3.7318	4.9308	6.2377		2.6440	2.6440	4.0089	4.0089	5.0636	5.0636	7.1007	6.4429	6.4429
H7	2.4288	1.0994	2.1654	2.7869	4.2032	2.6440		1.7855	3.0725	2.5063	2.5558	3.1121	4.8928	4.4165	4.7620
H8	2.4288	1.0994	2.1654	2.7869	4.2032	2.6440	1.7855		2.5063	3.0725	3.1121	2.5558	4.8928	4.7620	4.4165
H9	2.8930	2.1562	1.1032	2.1630	2.7677	4.0089	3.0725	2.5063		1.7691	3.0721	2.5128	3.7793	3.1260	2.5747
H10	2.8930	2.1562	1.1032	2.1630	2.7677	4.0089	2.5063	3.0725	1.7691		2.5128	3.0721	3.7793	2.5747	3.1260
H11	4.4522	2.7584	2.1581	1.1029	2.1634	5.0636	2.5558	3.1121	3.0721	2.5128		1.7659	2.5106	2.5253	3.0845
H12	4.4522	2.7584	2.1581	1.1029	2.1634	5.0636	3.1121	2.5558	2.5128	3.0721	1.7659		2.5106	3.0845	2.5253
H13	6.2295	4.7098	3.4954	2.1826	1.0989	7.1007	4.8928	4.8928	3.7793	3.7793	2.5106	2.5106		1.7786	1.7786
H14	5.3876	4.2131	2.7964	2.1756	1.1007	6.4429	4.4165	4.7620	3.1260	2.5747	2.5253	3.0845	1.7786		1.7764
H15	5.3876	4.2131	2.7964	2.1756	1.1007	6.4429	4.7620	4.4165	2.5747	3.1260	3.0845	2.5253	1.7786	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.113	S1	C2	H7	109.327
S1	C2	H8	109.327	C2	S1	H6	96.612
C2	C3	C4	112.297	C2	C3	H9	109.281
C2	C3	H10	109.281	C3	C2	H7	110.230
C3	C2	H8	110.230	C3	C4	C5	112.290
C3	C4	H11	109.234	C3	C4	H12	109.234
C4	C3	H9	109.603	C4	C3	H10	109.603
C4	C5	H13	111.525	C4	C5	H14	110.859
C4	C5	H15	110.859	C5	C4	H11	109.767
C5	C4	H12	109.767	H7	C2	H8	108.596
H9	C3	H10	106.613	H11	C4	H12	106.369
H13	C5	H14	107.917	H13	C5	H15	107.917
H14	C5	H15	107.605

All results from a given calculation for C₄H₉SH (1-Butanethiol)

using model chemistry: M06-2X/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	-0.093
2	C	-0.161
3	C	-0.075
4	C	-0.103
5	C	-0.063
6	H	0.078
7	H	0.068
8	H	0.068
9	H	0.045
10	H	0.045
11	H	0.034
12	H	0.034
13	H	0.041
14	H	0.042
15	H	0.042

	x	y	z	Total
	-1.639	0.175	0.000	1.648
CHELPG
AIM
ESP

	x	y	z
x	9.285	-1.437	0.000
y	-1.437	11.108	0.000
z	0.000	0.000	7.193

<r²>	261.647
(<r²>)^1/2	16.176

All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: M06-2X/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉SH (1-Butanethiol)