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	-556.589635
Energy at 298.15K	-556.600259
Nuclear repulsion energy	234.156066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	3002	32.24
2	A	3112	2996	45.98
3	A	3109	2993	47.70
4	A	3102	2987	24.55
5	A	3098	2982	8.62
6	A	3053	2939	37.97
7	A	3036	2923	24.18
8	A	3030	2917	25.88
9	A	3027	2914	3.23
10	A	2651	2552	13.86
11	A	1522	1465	17.98
12	A	1517	1461	6.67
13	A	1507	1451	5.02
14	A	1499	1443	0.30
15	A	1486	1431	4.49
16	A	1431	1377	11.04
17	A	1412	1359	9.69
18	A	1380	1329	2.49
19	A	1365	1314	3.35
20	A	1295	1247	27.79
21	A	1249	1202	5.57
22	A	1202	1157	6.00
23	A	1154	1111	3.86
24	A	1099	1058	6.40
25	A	984	947	2.05
26	A	974	938	0.61
27	A	938	903	1.92
28	A	912	878	2.40
29	A	884	851	3.79
30	A	807	777	3.52
31	A	734	706	1.93
32	A	424	408	0.14
33	A	393	378	1.36
34	A	339	326	0.16
35	A	248	239	0.10
36	A	222	214	0.20
37	A	203	196	1.86
38	A	157	151	15.59
39	A	77	74	12.83

Atom	x (Å)	y (Å)	z (Å)
C1	1.005	1.449	0.165
H2	0.113	2.041	-0.052
H3	1.167	1.482	1.249
H4	1.855	1.943	-0.312
S5	-1.904	0.065	-0.126
H6	-2.694	-0.860	0.459
C7	2.158	-0.778	-0.060
H8	2.094	-1.802	-0.440
H9	3.013	-0.299	-0.546
H10	2.378	-0.832	1.012
C11	-0.307	-0.722	0.326
H12	-0.328	-1.761	-0.012
H13	-0.199	-0.713	1.415
C14	0.872	0.007	-0.322
H15	0.697	0.022	-1.406

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0928	1.0958	1.0939	3.2339	4.3700	2.5180	3.4816	2.7557	2.7936	2.5410	3.4796	2.7721	1.5279	2.1448
H2	1.0928		1.7648	1.7650	2.8244	4.0690	3.4835	4.3417	3.7596	3.8104	2.8203	3.8277	3.1364	2.1885	2.5010
H3	1.0958	1.7648		1.7674	3.6504	4.5841	2.7937	3.8077	3.1308	2.6227	2.8069	3.7865	2.5908	2.1748	3.0660
H4	1.0939	1.7650	1.7674		4.2064	5.3992	2.7496	3.7553	2.5340	3.1191	3.4908	4.3102	3.7764	2.1721	2.4962
S5	3.2339	2.8244	3.6504	4.2064		1.3503	4.1493	4.4234	4.9484	4.5203	1.8372	2.4143	2.4268	2.7831	2.8987
H6	4.3700	4.0690	4.5841	5.3992	1.3503		4.8807	4.9616	5.8222	5.1018	2.3950	2.5745	2.6762	3.7517	3.9689
C7	2.5180	3.4835	2.7937	2.7496	4.1493	4.8807		1.0943	1.0939	1.0957	2.4957	2.6742	2.7815	1.5295	2.1415
H8	3.4816	4.3417	3.8077	3.7553	4.4234	4.9616	1.0943		1.7658	1.7692	2.7415	2.4600	3.1436	2.1862	2.4921
H9	2.7557	3.7596	3.1308	2.5340	4.9484	5.8222	1.0939	1.7658		1.7650	3.4586	3.6864	3.7861	2.1747	2.4916
H10	2.7936	3.8104	2.6227	3.1191	4.5203	5.1018	1.0957	1.7692	1.7650		2.7728	3.0385	2.6106	2.1794	3.0659
C11	2.5410	2.8203	2.8069	3.4908	1.8372	2.3950	2.4957	2.7415	3.4586	2.7728		1.0924	1.0943	1.5294	2.1353
H12	3.4796	3.8277	3.7865	4.3102	2.4143	2.5745	2.6742	2.4600	3.6864	3.0385	1.0924		1.7744	2.1586	2.4842
H13	2.7721	3.1364	2.5908	3.7764	2.4268	2.6762	2.7815	3.1436	3.7861	2.6106	1.0943	1.7744		2.1635	3.0495
C14	1.5279	2.1885	2.1748	2.1721	2.7831	3.7517	1.5295	2.1862	2.1747	2.1794	1.5294	2.1586	2.1635		1.0983
H15	2.1448	2.5010	3.0660	2.4962	2.8987	3.9689	2.1415	2.4921	2.4916	3.0659	2.1353	2.4842	3.0495	1.0983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.890	C1	C14	C11	112.430
C1	C14	H15	108.406	H2	C1	H3	107.484
H2	C1	H4	107.638	H2	C1	C14	112.187
H3	C1	H4	107.635	H3	C1	C14	110.900
H4	C1	C14	110.799	S5	C11	H12	108.298
S5	C11	H13	109.118	S5	C11	C14	111.189
H6	S5	C11	96.218	C7	C14	C11	109.351
C7	C14	H15	108.041	H8	C7	H9	107.594
H8	C7	H10	107.769	H8	C7	C14	111.789
H9	C7	H10	107.434	H9	C7	C14	110.897
H10	C7	C14	111.162	C11	C14	H15	107.568
H12	C11	H13	108.475	H12	C11	C14	109.712
H13	C11	C14	109.989

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

using model chemistry: B3PW91/6-311G*

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	-0.638
2	H	0.250
3	H	0.216
4	H	0.224
5	S	-0.118
6	H	0.154
7	C	-0.636
8	H	0.224
9	H	0.229
10	H	0.219
11	C	-0.573
12	H	0.255
13	H	0.249
14	C	-0.287
15	H	0.233

	x	y	z	Total
	1.104	-1.183	0.661	1.748
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	201.751
(<r²>)^1/2	14.204

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

using model chemistry: B3PW91/6-311G*

States and conformations

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