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	-556.256786
Energy at 298.15K	-556.267491
HF Energy	-556.042100
Nuclear repulsion energy	233.844315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3003	27.23
2	A	3153	2993	38.30
3	A	3152	2992	52.63
4	A	3145	2985	14.38
5	A	3142	2982	5.72
6	A	3094	2937	32.09
7	A	3076	2920	20.04
8	A	3071	2915	20.78
9	A	3068	2912	4.98
10	A	2735	2596	23.75
11	A	1558	1479	11.73
12	A	1555	1476	4.06
13	A	1546	1467	2.89
14	A	1538	1460	0.65
15	A	1528	1451	4.52
16	A	1469	1394	6.74
17	A	1450	1377	5.02
18	A	1412	1340	3.26
19	A	1399	1327	2.71
20	A	1322	1255	30.18
21	A	1273	1208	3.71
22	A	1224	1162	5.23
23	A	1174	1114	3.23
24	A	1118	1062	3.01
25	A	999	948	1.44
26	A	992	942	0.34
27	A	957	909	1.59
28	A	927	880	2.96
29	A	902	856	1.97
30	A	816	775	2.83
31	A	743	705	1.84
32	A	432	410	0.09
33	A	399	379	1.19
34	A	343	325	0.16
35	A	257	244	0.06
36	A	231	219	0.25
37	A	210	200	1.89
38	A	161	153	13.35
39	A	81	77	12.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.906	1.437	0.149
H2	0.011	1.999	-0.113
H3	1.019	1.427	1.236
H4	1.776	1.920	-0.297
S5	-1.706	0.042	-0.099
H6	-2.502	-0.537	0.393
C7	2.060	-0.774	0.008
H8	1.994	-1.797	-0.359
H9	2.932	-0.293	-0.436
H10	2.173	-0.789	1.092
C11	-0.430	-0.693	0.257
H12	-0.473	-1.720	-0.116
H13	-0.295	-0.713	1.345
C14	0.794	0.000	-0.366
H15	0.683	0.013	-1.450

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0886	1.0930	1.0902	2.9714	3.9455	2.4977	3.4493	2.7277	2.7290	2.5163	3.4550	2.7375	1.5300	2.1527
H2	1.0886		1.7784	1.7760	2.6041	3.6061	3.4499	4.2898	3.7270	3.7279	2.7535	3.7509	3.0944	2.1618	2.4869
H3	1.0930	1.7784		1.7784	3.3362	4.1194	2.7266	3.7266	3.0683	2.5024	2.7486	3.7367	2.5142	2.1571	3.0545
H4	1.0902	1.7760	1.7784		3.9610	4.9809	2.7254	3.7233	2.5003	3.0691	3.4638	4.2822	3.7301	2.1569	2.4822
S5	2.9714	2.6041	3.3362	3.9610		1.1000	3.8548	4.1400	4.6625	4.1419	1.5156	2.1509	2.1553	2.5149	2.7447
H6	3.9455	3.6061	4.1194	4.9809	1.1000		4.5840	4.7291	5.5022	4.7335	2.0826	2.4033	2.4098	3.4246	3.7203
C7	2.4977	3.4499	2.7266	2.7254	3.8548	4.5840		1.0888	1.0907	1.0896	2.5031	2.7066	2.7086	1.5301	2.1550
H8	3.4493	4.2898	3.7266	3.7233	4.1400	4.7291	1.0888		1.7741	1.7754	2.7332	2.4799	3.0524	2.1609	2.4876
H9	2.7277	3.7270	3.0683	2.5003	4.6625	5.5022	1.0907	1.7741		1.7769	3.4557	3.7058	3.7100	2.1591	2.4864
H10	2.7290	3.7279	2.5024	3.0691	4.1419	4.7335	1.0896	1.7754	1.7769		2.7348	3.0542	2.4822	2.1561	3.0540
C11	2.5163	2.7535	2.7486	3.4638	1.5156	2.0826	2.5031	2.7332	3.4557	2.7348		1.0935	1.0963	1.5384	2.1567
H12	3.4550	3.7509	3.7367	4.2822	2.1509	2.4033	2.7066	2.4799	3.7058	3.0542	1.0935		1.7837	2.1512	2.4737
H13	2.7375	3.0944	2.5142	3.7301	2.1553	2.4098	2.7086	3.0524	3.7100	2.4822	1.0963	1.7837		2.1500	3.0491
C14	1.5300	2.1618	2.1571	2.1569	2.5149	3.4246	1.5301	2.1609	2.1591	2.1561	1.5384	2.1512	2.1500		1.0902
H15	2.1527	2.4869	3.0545	2.4822	2.7447	3.7203	2.1550	2.4876	2.4864	3.0540	2.1567	2.4737	3.0491	1.0902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	109.412	C1	C14	C11	110.184
C1	C14	H15	109.334	H2	C1	H3	109.208
H2	C1	H4	109.195	H2	C1	C14	110.144
H3	C1	H4	109.086	H3	C1	C14	109.522
H4	C1	C14	109.667	S5	C11	H12	109.995
S5	C11	H13	110.183	S5	C11	C14	110.862
H6	S5	C11	104.417	C7	C14	C11	109.318
C7	C14	H15	109.506	H8	C7	H9	108.977
H8	C7	H10	109.180	H8	C7	C14	110.055
H9	C7	H10	109.173	H9	C7	C14	109.801
H10	C7	C14	109.634	C11	C14	H15	109.072
H12	C11	H13	109.088	H12	C11	C14	108.453
H13	C11	C14	108.207

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

using model chemistry: B2PLYP/6-31G*

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	-0.463
2	H	0.177
3	H	0.149
4	H	0.153
5	S	-0.082
6	H	0.089
7	C	-0.459
8	H	0.152
9	H	0.158
10	H	0.150
11	C	-0.419
12	H	0.180
13	H	0.177
14	C	-0.121
15	H	0.160

	x	y	z
x	10.423	-0.039	-0.020
y	-0.039	8.139	-0.231
z	-0.020	-0.231	7.209

<r²>	202.149
(<r²>)^1/2	14.218

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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