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	-556.628541
Energy at 298.15K	-556.639164
Nuclear repulsion energy	234.770691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3006	24.23
2	A	3142	2999	26.33
3	A	3138	2996	42.08
4	A	3132	2991	11.63
5	A	3129	2988	6.11
6	A	3074	2935	27.23
7	A	3057	2918	19.05
8	A	3052	2914	21.22
9	A	3049	2911	3.51
10	A	2734	2610	4.41
11	A	1509	1441	7.42
12	A	1506	1437	8.52
13	A	1496	1428	3.12
14	A	1486	1419	0.58
15	A	1475	1409	3.81
16	A	1422	1357	7.37
17	A	1403	1340	6.87
18	A	1375	1313	2.23
19	A	1360	1298	1.09
20	A	1276	1219	21.91
21	A	1241	1185	4.43
22	A	1203	1148	5.61
23	A	1156	1104	3.19
24	A	1087	1038	2.68
25	A	986	941	1.56
26	A	974	930	0.80
27	A	933	890	1.67
28	A	913	872	1.89
29	A	877	838	2.26
30	A	815	778	2.77
31	A	743	709	1.36
32	A	420	401	0.11
33	A	389	371	0.90
34	A	336	321	0.10
35	A	248	237	0.13
36	A	221	211	0.14
37	A	203	193	1.75
38	A	162	155	11.42
39	A	77	73	10.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.002	1.447	0.166
H2	0.105	2.035	-0.041
H3	1.176	1.475	1.247
H4	1.847	1.941	-0.320
S5	-1.895	0.064	-0.129
H6	-2.692	-0.839	0.462
C7	2.152	-0.779	-0.063
H8	2.083	-1.802	-0.442
H9	3.005	-0.298	-0.548
H10	2.369	-0.832	1.010
C11	-0.310	-0.719	0.331
H12	-0.332	-1.759	0.000
H13	-0.203	-0.702	1.419
C14	0.867	0.007	-0.322
H15	0.688	0.022	-1.404

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0924	1.0952	1.0932	3.2237	4.3542	2.5156	3.4775	2.7509	2.7878	2.5379	3.4771	2.7647	1.5267	2.1434
H2	1.0924		1.7658	1.7673	2.8088	4.0410	3.4795	4.3350	3.7566	3.8005	2.8092	3.8193	3.1172	2.1847	2.4996
H3	1.0952	1.7658		1.7676	3.6485	4.5748	2.7833	3.7964	3.1165	2.6077	2.8036	3.7802	2.5831	2.1706	3.0621
H4	1.0932	1.7673	1.7676		4.1910	5.3801	2.7492	3.7526	2.5312	3.1194	3.4865	4.3069	3.7709	2.1688	2.4905
S5	3.2237	2.8088	3.6485	4.1910		1.3413	4.1341	4.4045	4.9313	4.5026	1.8262	2.4045	2.4175	2.7692	2.8803
H6	4.3542	4.0410	4.5748	5.3801	1.3413		4.8727	4.9540	5.8114	5.0900	2.3884	2.5745	2.6699	3.7411	3.9552
C7	2.5156	3.4795	2.7833	2.7492	4.1341	4.8727		1.0935	1.0932	1.0951	2.4941	2.6718	2.7837	1.5281	2.1415
H8	3.4775	4.3350	3.7964	3.7526	4.4045	4.9540	1.0935		1.7677	1.7691	2.7378	2.4557	3.1462	2.1824	2.4899
H9	2.7509	3.7566	3.1165	2.5312	4.9313	5.8114	1.0932	1.7677		1.7655	3.4557	3.6848	3.7854	2.1717	2.4916
H10	2.7878	3.8005	2.6077	3.1194	4.5026	5.0900	1.0951	1.7691	1.7655		2.7656	3.0288	2.6074	2.1747	3.0628
C11	2.5379	2.8092	2.8036	3.4865	1.8262	2.3884	2.4941	2.7378	3.4557	2.7656		1.0919	1.0938	1.5291	2.1340
H12	3.4771	3.8193	3.7802	4.3069	2.4045	2.5745	2.6718	2.4557	3.6848	3.0288	1.0919		1.7740	2.1591	2.4873
H13	2.7647	3.1172	2.5831	3.7709	2.4175	2.6699	2.7837	3.1462	3.7854	2.6074	1.0938	1.7740		2.1631	3.0477
C14	1.5267	2.1847	2.1706	2.1688	2.7692	3.7411	1.5281	2.1824	2.1717	2.1747	1.5291	2.1591	2.1631		1.0973
H15	2.1434	2.4996	3.0621	2.4905	2.8803	3.9552	2.1415	2.4899	2.4916	3.0628	2.1340	2.4873	3.0477	1.0973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.877	C1	C14	C11	112.305
C1	C14	H15	108.432	H2	C1	H3	107.647
H2	C1	H4	107.929	H2	C1	C14	111.987
H3	C1	H4	107.755	H3	C1	C14	110.692
H4	C1	C14	110.666	S5	C11	H12	108.337
S5	C11	H13	109.187	S5	C11	C14	110.936
H6	S5	C11	96.691	C7	C14	C11	109.340
C7	C14	H15	108.193	H8	C7	H9	107.879
H8	C7	H10	107.870	H8	C7	C14	111.639
H9	C7	H10	107.570	H9	C7	C14	110.796
H10	C7	C14	110.923	C11	C14	H15	107.550
H12	C11	H13	108.512	H12	C11	C14	109.804
H13	C11	C14	110.011

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.451
2	H	0.166
3	H	0.140
4	H	0.141
5	S	-0.283
6	H	0.172
7	C	-0.456
8	H	0.141
9	H	0.146
10	H	0.141
11	C	-0.255
12	H	0.156
13	H	0.153
14	C	-0.040
15	H	0.129

	x	y	z	Total
	1.136	-1.098	0.638	1.703
CHELPG
AIM
ESP

	x	y	z
x	11.042	-0.071	-0.010
y	-0.071	8.700	-0.133
z	-0.010	-0.133	7.769

<r²>	200.091
(<r²>)^1/2	14.145

All results from a given calculation for CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)