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	-594.713977
Energy at 298.15K	-594.724022
Nuclear repulsion energy	285.914862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3132	13.06
2	A	3176	3044	3.99
3	A	3164	3032	14.09
4	A	3144	3013	21.27
5	A	3062	2934	26.47
6	A	3061	2933	29.06
7	A	3037	2910	26.73
8	A	1730	1658	28.22
9	A	1481	1419	2.77
10	A	1465	1404	2.38
11	A	1444	1383	10.60
12	A	1437	1377	7.32
13	A	1392	1334	4.02
14	A	1325	1269	3.50
15	A	1307	1253	2.41
16	A	1268	1215	38.14
17	A	1089	1044	1.53
18	A	1066	1022	4.47
19	A	1005	963	4.55
20	A	953	913	3.38
21	A	766	734	3.26
22	A	705	676	1.19
23	A	505	484	0.30
24	A	334	320	0.65
25	A	239	229	0.14
26	A	121	116	0.23
27	A	3152	3021	24.29
28	A	3112	2982	5.14
29	A	3079	2951	9.92
30	A	1468	1407	9.11
31	A	1256	1204	0.01
32	A	1167	1119	2.36
33	A	1036	993	0.00
34	A	1014	972	10.15
35	A	959	919	42.36
36	A	906	868	1.34
37	A	783	751	3.48
38	A	552	529	13.63
39	A	240	230	0.10
40	A	150	144	0.55
41	A	62	59	0.03
42	A	35	34	1.82

Atom	x (Å)	y (Å)	z (Å)
H1	-3.806	-1.201	0.000
H2	-2.665	0.265	0.000
C3	-2.787	-0.817	0.000
H4	-1.926	-2.726	0.000
C5	-1.745	-1.648	0.000
H6	0.192	-1.714	0.884
H7	0.192	-1.714	-0.884
C8	-0.296	-1.275	0.000
S9	0.000	0.521	0.000
H10	2.169	-0.048	0.890
H11	2.169	-0.048	-0.890
C12	1.824	0.495	0.000
H13	3.460	1.901	0.000
H14	2.030	2.466	-0.889
H15	2.030	2.466	0.889
C16	2.363	1.916	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8582	1.0887	2.4207	2.1092	4.1264	4.1264	3.5111	4.1774	6.1502	6.1502	5.8798	7.9008	6.9492	6.9492	6.9118
H2	1.8582		1.0898	3.0813	2.1228	3.5859	3.5859	2.8260	2.6770	4.9253	4.9253	4.4945	6.3397	5.2603	5.2603	5.2919
C3	1.0887	1.0898		2.0937	1.3326	3.2340	3.2340	2.5331	3.0918	5.0941	5.0941	4.7941	6.8133	5.8968	5.8968	5.8307
H4	2.4207	3.0813	2.0937		1.0937	2.5086	2.5086	2.1825	3.7753	4.9736	4.9736	4.9436	7.1012	6.5875	6.5875	6.3204
C5	2.1092	2.1228	1.3326	1.0937		2.1298	2.1298	1.4959	2.7830	4.3207	4.3207	4.1623	6.2996	5.6529	5.6529	5.4380
H6	4.1264	3.5859	3.2340	2.5086	2.1298		1.7686	1.1008	2.4108	2.5856	3.1356	2.8853	4.9531	4.8979	4.5658	4.3210
H7	4.1264	3.5859	3.2340	2.5086	2.1298	1.7686		1.1008	2.4108	3.1356	2.5856	2.8853	4.9531	4.5658	4.8979	4.3210
C8	3.5111	2.8260	2.5331	2.1825	1.4959	1.1008	1.1008		1.8204	2.8938	2.8938	2.7618	4.9192	4.4938	4.4938	4.1538
S9	4.1774	2.6770	3.0918	3.7753	2.7830	2.4108	2.4108	1.8204		2.4127	2.4127	1.8240	3.7255	2.9483	2.9483	2.7442
H10	6.1502	4.9253	5.0941	4.9736	4.3207	2.5856	3.1356	2.8938	2.4127		1.7792	1.0981	2.5016	3.0823	2.5177	2.1648
H11	6.1502	4.9253	5.0941	4.9736	4.3207	3.1356	2.5856	2.8938	2.4127	1.7792		1.0981	2.5016	2.5177	3.0823	2.1648
C12	5.8798	4.4945	4.7941	4.9436	4.1623	2.8853	2.8853	2.7618	1.8240	1.0981	1.0981		2.1576	2.1715	2.1715	1.5197
H13	7.9008	6.3397	6.8133	7.1012	6.2996	4.9531	4.9531	4.9192	3.7255	2.5016	2.5016	2.1576		1.7761	1.7761	1.0972
H14	6.9492	5.2603	5.8968	6.5875	5.6529	4.8979	4.5658	4.4938	2.9483	3.0823	2.5177	2.1715	1.7761		1.7772	1.0968
H15	6.9492	5.2603	5.8968	6.5875	5.6529	4.5658	4.8979	4.4938	2.9483	2.5177	3.0823	2.1715	1.7761	1.7772		1.0968
C16	6.9118	5.2919	5.8307	6.3204	5.4380	4.3210	4.3210	4.1538	2.7442	2.1648	2.1648	1.5197	1.0972	1.0968	1.0968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.068	H1	C3	C5	120.850
H2	C3	C5	122.081	C3	C5	H4	118.966
C3	C5	C8	127.068	H4	C5	C8	113.966
C5	C8	H6	109.261	C5	C8	H7	109.261
C5	C8	S9	113.755	H6	C8	H7	106.895
H6	C8	S9	108.721	H7	C8	S9	108.721
C8	S9	C12	98.545	S9	C12	H10	108.757
S9	C12	H11	108.757	S9	C12	C16	109.982
H10	C12	H11	108.214	H10	C12	C16	110.538
H11	C12	C16	110.538	C12	C16	H13	110.020
C12	C16	H14	111.151	C12	C16	H15	111.151
H13	C16	H14	108.093	H13	C16	H15	108.093
H14	C16	H15	108.223

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

using model chemistry: mPW1PW91/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	H	-0.424
2	H	-0.377
3	C	0.422
4	H	-0.551
5	C	0.970
6	H	-0.052
7	H	-0.052
8	C	-0.061
9	S	0.250
10	H	-0.224
11	H	-0.224
12	C	0.187
13	H	-0.098
14	H	-0.108
15	H	-0.108
16	C	0.451

	x	y	z	Total
	1.454	-1.164	0.000	1.863
CHELPG
AIM
ESP

	x	y	z
x	15.676	1.508	0.000
y	1.508	13.051	0.000
z	0.000	0.000	9.705

<r²>	295.039
(<r²>)^1/2	17.177

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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