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	-554.849308
Energy at 298.15K	-554.860468
HF Energy	-554.849308
Nuclear repulsion energy	244.370156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3257	2966	40.41	73.21	0.71	0.83
2	A'	3238	2948	60.82	115.74	0.74	0.85
3	A'	3228	2940	38.02	56.70	0.70	0.82
4	A'	3172	2889	39.09	383.64	0.01	0.02
5	A'	3162	2879	38.88	52.17	0.07	0.12
6	A'	2844	2590	5.64	111.72	0.23	0.38
7	A'	1615	1471	5.68	0.02	0.55	0.71
8	A'	1601	1458	8.84	2.83	0.74	0.85
9	A'	1587	1445	0.01	8.91	0.75	0.86
10	A'	1542	1404	0.47	0.07	0.75	0.86
11	A'	1514	1379	7.13	0.34	0.75	0.86
12	A'	1357	1236	0.29	4.89	0.75	0.86
13	A'	1295	1179	50.13	15.74	0.50	0.67
14	A'	1141	1039	1.57	1.83	0.71	0.83
15	A'	1012	922	0.70	3.63	0.75	0.86
16	A'	933	850	3.50	5.34	0.69	0.81
17	A'	883	804	3.49	15.80	0.49	0.66
18	A'	628	572	8.10	29.59	0.12	0.21
19	A'	426	388	0.94	0.39	0.61	0.75
20	A'	394	358	0.53	3.78	0.28	0.43
21	A'	322	293	0.32	0.37	0.75	0.86
22	A'	305	277	0.71	0.46	0.74	0.85
23	A"	3255	2964	43.90	65.67	0.75	0.86
24	A"	3247	2957	4.79	11.17	0.75	0.86
25	A"	3222	2934	2.08	11.42	0.75	0.86
26	A"	3157	2875	20.43	5.75	0.75	0.86
27	A"	1602	1459	7.59	3.47	0.75	0.86
28	A"	1584	1442	0.09	8.66	0.75	0.86
29	A"	1577	1436	0.00	0.00	0.75	0.86
30	A"	1514	1379	8.26	0.28	0.75	0.86
31	A"	1342	1222	2.11	6.18	0.75	0.86
32	A"	1127	1026	0.10	1.86	0.75	0.86
33	A"	1039	946	0.01	0.00	0.75	0.86
34	A"	1005	915	0.16	4.79	0.75	0.86
35	A"	431	393	0.33	0.25	0.75	0.86
36	A"	324	295	1.43	0.70	0.75	0.86
37	A"	301	274	0.11	0.09	0.75	0.86
38	A"	261	238	6.31	0.43	0.75	0.86
39	A"	206	188	11.34	0.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.351	-0.006	0.000
S2	-1.505	0.087	0.000
C3	0.836	1.448	0.000
C4	0.836	-0.730	1.259
C5	0.836	-0.730	-1.259
H6	-1.765	-1.227	0.000
H7	1.927	1.469	0.000
H8	0.487	1.981	-0.884
H9	0.487	1.981	0.884
H10	1.928	-0.756	1.275
H11	1.928	-0.756	-1.275
H12	0.490	-0.226	2.159
H13	0.477	-1.759	1.286
H14	0.490	-0.226	-2.159
H15	0.477	-1.759	-1.286

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8579	1.5330	1.5312	1.5312	2.4423	2.1588	2.1794	2.1794	2.1622	2.1622	2.1750	2.1778	2.1750	2.1778
S2	1.8579		2.7075	2.7807	2.7807	1.3394	3.6994	2.8869	2.8869	3.7578	3.7578	2.9562	2.9986	2.9562	2.9986
C3	1.5330	2.7075		2.5158	2.5158	3.7305	1.0911	1.0896	1.0896	2.7702	2.7702	2.7540	3.4740	2.7540	3.4740
C4	1.5312	2.7807	2.5158		2.5181	2.9317	2.7589	3.4735	2.7595	1.0925	2.7596	1.0885	1.0901	3.4727	2.7689
C5	1.5312	2.7807	2.5158	2.5181		2.9317	2.7589	2.7595	3.4735	2.7596	1.0925	3.4727	2.7689	1.0885	1.0901
H6	2.4423	1.3394	3.7305	2.9317	2.9317		4.5710	4.0175	4.0175	3.9350	3.9350	3.2782	2.6388	3.2782	2.6388
H7	2.1588	3.6994	1.0911	2.7589	2.7589	4.5710		1.7656	1.7656	2.5641	2.5641	3.0985	3.7652	3.0985	3.7652
H8	2.1794	2.8869	1.0896	3.4735	2.7595	4.0175	1.7656		1.7673	3.7721	3.1180	3.7592	4.3243	2.5494	3.7620
H9	2.1794	2.8869	1.0896	2.7595	3.4735	4.0175	1.7656	1.7673		3.1180	3.7721	2.5494	3.7620	3.7592	4.3243
H10	2.1622	3.7578	2.7702	1.0925	2.7596	3.9350	2.5641	3.7721	3.1180		2.5502	1.7696	1.7643	3.7610	3.1103
H11	2.1622	3.7578	2.7702	2.7596	1.0925	3.9350	2.5641	3.1180	3.7721	2.5502		3.7610	3.1103	1.7696	1.7643
H12	2.1750	2.9562	2.7540	1.0885	3.4727	3.2782	3.0985	3.7592	2.5494	1.7696	3.7610		1.7643	4.3187	3.7715
H13	2.1778	2.9986	3.4740	1.0901	2.7689	2.6388	3.7652	4.3243	3.7620	1.7643	3.1103	1.7643		3.7715	2.5728
H14	2.1750	2.9562	2.7540	3.4727	1.0885	3.2782	3.0985	2.5494	3.7592	3.7610	1.7696	4.3187	3.7715		1.7643
H15	2.1778	2.9986	3.4740	2.7689	1.0901	2.6388	3.7652	3.7620	4.3243	3.1103	1.7643	3.7715	2.5728	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	98.302	C1	C3	H7	109.554
C1	C3	H8	111.279	C1	C3	H9	111.279
C1	C4	H10	109.868	C1	C4	H12	111.122
C1	C4	H13	111.255	C1	C5	H11	109.868
C1	C5	H14	111.122	C1	C5	H15	111.255
S2	C1	C3	105.563	S2	C1	C4	109.893
S2	C1	C5	109.893	C3	C1	C4	110.376
C3	C1	C5	110.376	C4	C1	C5	110.623
H7	C3	H8	108.123	H7	C3	H9	108.123
H8	C3	H9	108.377	H10	C4	H12	108.459
H10	C4	H13	107.865	H11	C5	H14	108.459
H11	C5	H15	107.865	H12	C4	H13	108.165
H14	C5	H15	108.165

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

using model chemistry: HF/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	C	-2.715
2	S	0.164
3	C	0.966
4	C	0.988
5	C	0.988
6	H	0.073
7	H	-0.020
8	H	-0.062
9	H	-0.062
10	H	-0.017
11	H	-0.017
12	H	-0.039
13	H	-0.104
14	H	-0.039
15	H	-0.104

	x	y	z	Total
	1.744	-0.783	0.000	1.911
CHELPG
AIM
ESP

	x	y	z
x	11.333	0.107	0.000
y	0.107	9.837	0.000
z	0.000	0.000	9.750

<r²>	165.919
(<r²>)^1/2	12.881

All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)