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	-556.564747
Energy at 298.15K
HF Energy	-556.564747
Nuclear repulsion energy	221.442550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3033	39.88
2	A'	2990	2964	48.67
3	A'	2976	2950	44.77
4	A'	2969	2944	22.79
5	A'	2960	2935	13.88
6	A'	2621	2599	14.20
7	A'	1459	1446	2.61
8	A'	1446	1434	0.42
9	A'	1437	1425	1.43
10	A'	1434	1422	0.22
11	A'	1373	1361	0.62
12	A'	1362	1350	5.30
13	A'	1301	1290	4.06
14	A'	1213	1203	31.67
15	A'	1109	1100	0.74
16	A'	1057	1048	0.40
17	A'	1020	1012	0.14
18	A'	910	903	1.52
19	A'	832	825	0.73
20	A'	719	712	5.20
21	A'	388	385	0.71
22	A'	315	312	0.92
23	A'	151	150	1.16
24	A"	3054	3028	83.45
25	A"	3049	3023	8.00
26	A"	3014	2988	19.00
27	A"	2991	2966	3.47
28	A"	1446	1434	5.43
29	A"	1302	1291	0.23
30	A"	1276	1265	0.58
31	A"	1195	1185	0.64
32	A"	1044	1035	0.75
33	A"	907	899	1.60
34	A"	780	774	0.00
35	A"	737	731	3.75
36	A"	251	248	0.01
37	A"	173	171	13.71
38	A"	106	105	0.96
39	A"	88	88	3.52

Atom	x (Å)	y (Å)	z (Å)
S1	1.384	-1.874	0.000
C2	-0.242	-0.986	0.000
C3	0.000	0.525	0.000
C4	-1.308	1.329	0.000
C5	-1.073	2.844	0.000
H6	0.870	-3.134	0.000
H7	-0.816	-1.285	0.896
H8	-0.816	-1.285	-0.896
H9	0.605	0.800	-0.887
H10	0.605	0.800	0.887
H11	-1.912	1.045	0.886
H12	-1.912	1.045	-0.886
H13	-2.028	3.400	0.000
H14	-0.499	3.159	0.892
H15	-0.499	3.159	-0.892

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8527	2.7699	4.1843	5.3193	1.3612	2.4469	2.4469	2.9230	2.9230	4.4908	4.4908	6.2817	5.4469	5.4469
C2	1.8527		1.5305	2.5488	3.9188	2.4190	1.1053	1.1053	2.1663	2.1663	2.7745	2.7745	4.7359	4.2471	4.2471
C3	2.7699	1.5305		1.5354	2.5548	3.7616	2.1788	2.1788	1.1082	1.1082	2.1700	2.1700	3.5182	2.8246	2.8246
C4	4.1843	2.5488	1.5354		1.5325	4.9665	2.8075	2.8075	2.1740	2.1740	1.1088	1.1088	2.1926	2.1899	2.1899
C5	5.3193	3.9188	2.5548	1.5325		6.2858	4.2330	4.2330	2.7893	2.7893	2.1728	2.1728	1.1050	1.1063	1.1063
H6	1.3612	2.4190	3.7616	4.9665	6.2858		2.6573	2.6573	4.0416	4.0416	5.0980	5.0980	7.1482	6.5015	6.5015
H7	2.4469	1.1053	2.1788	2.8075	4.2330	2.6573		1.7922	3.0896	2.5229	2.5756	3.1319	4.9223	4.4552	4.8005
H8	2.4469	1.1053	2.1788	2.8075	4.2330	2.6573	1.7922		2.5229	3.0896	3.1319	2.5756	4.9223	4.8005	4.4552
H9	2.9230	2.1663	1.1082	2.1740	2.7893	4.0416	3.0896	2.5229		1.7746	3.0879	2.5281	3.8053	3.1540	2.6044
H10	2.9230	2.1663	1.1082	2.1740	2.7893	4.0416	2.5229	3.0896	1.7746		2.5281	3.0879	3.8053	2.6044	3.1540
H11	4.4908	2.7745	2.1700	1.1088	2.1728	5.0980	2.5756	3.1319	3.0879	2.5281		1.7718	2.5188	2.5415	3.1016
H12	4.4908	2.7745	2.1700	1.1088	2.1728	5.0980	3.1319	2.5756	2.5281	3.0879	1.7718		2.5188	3.1016	2.5415
H13	6.2817	4.7359	3.5182	2.1926	1.1050	7.1482	4.9223	4.9223	3.8053	3.8053	2.5188	2.5188		1.7861	1.7861
H14	5.4469	4.2471	2.8246	2.1899	1.1063	6.5015	4.4552	4.8005	3.1540	2.6044	2.5415	3.1016	1.7861		1.7837
H15	5.4469	4.2471	2.8246	2.1899	1.1063	6.5015	4.8005	4.4552	2.6044	3.1540	3.1016	2.5415	1.7861	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.543	S1	C2	H7	108.998
S1	C2	H8	108.998	C2	S1	H6	96.443
C2	C3	C4	112.471	C2	C3	H9	109.319
C2	C3	H10	109.319	C3	C2	H7	110.464
C3	C2	H8	110.464	C3	C4	C5	112.759
C3	C4	H11	109.243	C3	C4	H12	109.243
C4	C3	H9	109.583	C4	C3	H10	109.583
C4	C5	H13	111.438	C4	C5	H14	111.144
C4	C5	H15	111.144	C5	C4	H11	109.654
C5	C4	H12	109.654	H7	C2	H8	108.338
H9	C3	H10	106.380	H11	C4	H12	106.066
H13	C5	H14	107.743	H13	C5	H15	107.743
H14	C5	H15	107.443

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

using model chemistry: B97D3/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	-0.115
2	C	-0.101
3	C	-0.010
4	C	-0.048
5	C	-0.004
6	H	0.073
7	H	0.046
8	H	0.046
9	H	0.021
10	H	0.021
11	H	0.010
12	H	0.010
13	H	0.014
14	H	0.019
15	H	0.019

	x	y	z	Total
	-1.617	0.239	0.000	1.634
CHELPG
AIM
ESP

	x	y	z
x	9.520	-1.544	0.000
y	-1.544	11.559	0.000
z	0.000	0.000	7.329

<r²>	265.738
(<r²>)^1/2	16.301

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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