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	-594.739369
Energy at 298.15K	-594.749337
Nuclear repulsion energy	284.084689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3128	16.45
2	A	3162	3048	2.81
3	A	3138	3026	19.79
4	A	3112	3001	25.89
5	A	3044	2935	29.44
6	A	3040	2931	31.30
7	A	3018	2910	28.51
8	A	1714	1653	29.81
9	A	1510	1456	3.09
10	A	1494	1441	3.40
11	A	1470	1418	10.72
12	A	1455	1403	6.34
13	A	1418	1367	3.46
14	A	1333	1285	3.85
15	A	1323	1275	7.44
16	A	1286	1240	47.34
17	A	1088	1049	3.88
18	A	1068	1030	1.43
19	A	993	958	5.01
20	A	936	903	3.12
21	A	748	721	3.30
22	A	682	658	1.84
23	A	499	481	0.33
24	A	332	320	0.73
25	A	239	230	0.17
26	A	122	117	0.21
27	A	3123	3011	29.14
28	A	3085	2974	6.34
29	A	3052	2943	12.53
30	A	1499	1445	9.96
31	A	1266	1221	0.01
32	A	1175	1133	2.41
33	A	1049	1011	0.00
34	A	1016	979	14.77
35	A	947	913	43.92
36	A	916	883	3.07
37	A	794	766	3.66
38	A	550	531	15.98
39	A	245	236	0.06
40	A	139	134	0.67
41	A	61	59	0.11
42	A	29	28	1.85

Atom	x (Å)	y (Å)	z (Å)
H1	-3.822	-1.250	0.000
H2	-2.713	0.231	0.000
C3	-2.813	-0.851	0.000
H4	-1.920	-2.744	0.000
C5	-1.755	-1.666	0.000
H6	0.187	-1.716	0.882
H7	0.187	-1.716	-0.882
C8	-0.301	-1.280	0.000
S9	0.000	0.532	0.000
H10	2.185	-0.035	0.887
H11	2.185	-0.035	-0.887
C12	1.838	0.507	0.000
H13	3.480	1.916	0.000
H14	2.055	2.485	-0.886
H15	2.055	2.485	0.886
C16	2.384	1.934	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8499	1.0857	2.4194	2.1089	4.1320	4.1320	3.5216	4.2172	6.1923	6.1923	5.9266	7.9589	7.0198	7.0198	6.9757
H2	1.8499		1.0861	3.0785	2.1245	3.6024	3.6024	2.8457	2.7296	4.9842	4.9842	4.5592	6.4179	5.3480	5.3480	5.3744
C3	1.0857	1.0861		2.0930	1.3350	3.2442	3.2442	2.5479	3.1341	5.1403	5.1403	4.8446	6.8739	5.9673	5.9673	5.8962
H4	2.4194	3.0785	2.0930		1.0908	2.5049	2.5049	2.1829	3.7969	4.9968	4.9968	4.9685	7.1325	6.6279	6.6279	6.3569
C5	2.1089	2.1245	1.3350	1.0908		2.1336	2.1336	1.5044	2.8122	4.3548	4.3548	4.1985	6.3429	5.7036	5.7036	5.4857
H6	4.1320	3.6024	3.2442	2.5049	2.1336		1.7633	1.0982	2.4216	2.6100	3.1528	2.9052	4.9809	4.9258	4.5975	4.3505
H7	4.1320	3.6024	3.2442	2.5049	2.1336	1.7633		1.0982	2.4216	3.1528	2.6100	2.9052	4.9809	4.5975	4.9258	4.3505
C8	3.5216	2.8457	2.5479	2.1829	1.5044	1.0982	1.0982		1.8362	2.9176	2.9176	2.7866	4.9505	4.5288	4.5288	4.1880
S9	4.2172	2.7296	3.1341	3.7969	2.8122	2.4216	2.4216	1.8362		2.4251	2.4251	1.8381	3.7450	2.9706	2.9706	2.7662
H10	6.1923	4.9842	5.1403	4.9968	4.3548	2.6100	3.1528	2.9176	2.4251		1.7740	1.0957	2.5048	3.0849	2.5242	2.1694
H11	6.1923	4.9842	5.1403	4.9968	4.3548	3.1528	2.6100	2.9176	2.4251	1.7740		1.0957	2.5048	2.5242	3.0849	2.1694
C12	5.9266	4.5592	4.8446	4.9685	4.1985	2.9052	2.9052	2.7866	1.8381	1.0957	1.0957		2.1640	2.1792	2.1792	1.5287
H13	7.9589	6.4179	6.8739	7.1325	6.3429	4.9809	4.9809	4.9505	3.7450	2.5048	2.5048	2.1640		1.7718	1.7718	1.0954
H14	7.0198	5.3480	5.9673	6.6279	5.7036	4.9258	4.5975	4.5288	2.9706	3.0849	2.5242	2.1792	1.7718		1.7729	1.0946
H15	7.0198	5.3480	5.9673	6.6279	5.7036	4.5975	4.9258	4.5288	2.9706	2.5242	3.0849	2.1792	1.7718	1.7729		1.0946
C16	6.9757	5.3744	5.8962	6.3569	5.4857	4.3505	4.3505	4.1880	2.7662	2.1694	2.1694	1.5287	1.0954	1.0946	1.0946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.807	H1	C3	C5	120.851
H2	C3	C5	122.342	C3	C5	H4	118.919
C3	C5	C8	127.521	H4	C5	C8	113.560
C5	C8	H6	109.138	C5	C8	H7	109.138
C5	C8	S9	114.306	H6	C8	H7	106.798
H6	C8	S9	108.598	H7	C8	S9	108.598
C8	S9	C12	98.646	S9	C12	H10	108.851
S9	C12	H11	108.851	S9	C12	C16	110.152
H10	C12	H11	108.092	H10	C12	C16	110.421
H11	C12	C16	110.421	C12	C16	H13	110.014
C12	C16	H14	111.264	C12	C16	H15	111.264
H13	C16	H14	108.008	H13	C16	H15	108.008
H14	C16	H15	108.162

All results from a given calculation for C₅H₁₀S (3-Ethylthio-1-propene)

using model chemistry: B3LYP/6-31+G**

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	ESP
1	H	0.133	0.183
2	H	0.146	0.224
3	C	-0.241	-0.497
4	H	0.133	0.078
5	C	-0.119	0.029
6	H	0.175	0.079
7	H	0.175	0.079
8	C	-0.385	-0.041
9	S	-0.037	-0.319
10	H	0.167	0.040
11	H	0.167	0.040
12	C	-0.170	0.083
13	H	0.154	0.026
14	H	0.164	0.066
15	H	0.164	0.066
16	C	-0.628	-0.137

	x	y	z	Total
	1.499	-1.210	0.000	1.926
CHELPG
AIM
ESP	1.428	-1.209	0.000	1.871

	x	y	z
x	14.702	1.178	0.000
y	1.178	12.163	0.000
z	0.000	0.000	9.090

<r²>	300.126
(<r²>)^1/2	17.324

All results from a given calculation for C5H10S (3-Ethylthio-1-propene)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀S (3-Ethylthio-1-propene)