CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-591.327383
Energy at 298.15K	-591.340092
HF Energy	-590.807625
Nuclear repulsion energy	293.090651

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3018	17.62
2	A'	3157	3013	27.91
3	A'	3119	2977	10.78
4	A'	3109	2967	26.87
5	A'	3097	2956	2.11
6	A'	3090	2950	17.48
7	A'	3082	2942	19.17
8	A'	1606	1532	4.54
9	A'	1604	1531	3.71
10	A'	1593	1520	1.87
11	A'	1577	1505	1.08
12	A'	1569	1497	10.80
13	A'	1499	1431	5.00
14	A'	1494	1426	5.53
15	A'	1427	1362	0.90
16	A'	1362	1300	20.09
17	A'	1319	1259	31.66
18	A'	1151	1099	4.93
19	A'	1102	1052	9.21
20	A'	1033	986	0.50
21	A'	993	948	3.55
22	A'	913	871	2.75
23	A'	727	694	2.23
24	A'	643	613	1.62
25	A'	385	368	0.65
26	A'	292	279	0.79
27	A'	273	260	0.91
28	A'	103	98	0.35
29	A"	3187	3042	22.21
30	A"	3175	3030	44.99
31	A"	3165	3021	0.14
32	A"	3157	3014	10.41
33	A"	3134	2992	0.00
34	A"	1602	1529	7.39
35	A"	1596	1524	7.51
36	A"	1394	1331	0.09
37	A"	1339	1278	0.03
38	A"	1316	1256	0.01
39	A"	1116	1065	0.75
40	A"	1086	1037	0.37
41	A"	909	868	0.04
42	A"	823	786	6.81
43	A"	781	745	4.18
44	A"	257	245	0.00
45	A"	249	237	0.10
46	A"	119	114	1.02
47	A"	66	63	0.23
48	A"	40	38	0.32

Unscaled Zero Point Vibrational Energy (zpe) 36493.4 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 34832.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/3-21G

A	B	C
0.35781	0.03264	0.03078

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.495	2.250	0.000
H2	3.589	2.203	0.000
H3	2.168	2.798	0.889
H4	2.168	2.798	-0.889
C5	1.909	0.824	0.000
H6	2.212	0.273	-0.893
H7	2.212	0.273	0.893
S8	0.000	0.934	0.000
C9	-0.381	-0.936	0.000
H10	0.070	-1.375	-0.894
H11	0.070	-1.375	0.894
C12	-1.907	-1.153	0.000
H13	-2.340	-0.673	0.885
H14	-2.340	-0.673	-0.885
C15	-2.250	-2.665	0.000
H16	-1.833	-3.151	-0.889
H17	-1.833	-3.151	0.889
H18	-3.335	-2.815	0.000

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
C1		1.0957	1.0941	1.0941	1.5414	2.1873	2.1873	2.8204	4.2915	4.4518	4.4518	5.5629	5.7183	5.7183	6.8312	6.9774	6.9774	7.7226
H2	1.0957		1.7786	1.7786	2.1739	2.5333	2.5333	3.8070	5.0612	5.0979	5.0979	6.4392	6.6491	6.6491	7.6022	7.6716	7.6716	8.5515
H3	1.0941	1.7786		1.7771	2.1806	3.0909	2.5257	2.9947	4.6079	5.0000	4.6714	5.7450	5.6900	5.9600	7.0823	7.3867	7.1697	7.9113
H4	1.0941	1.7786	1.7771		2.1806	2.5257	3.0909	2.9947	4.6079	4.6714	5.0000	5.7450	5.9600	5.6900	7.0823	7.1697	7.3867	7.9113
C5	1.5414	2.1739	2.1806	2.1806		1.0925	1.0925	1.9117	2.8879	3.0028	3.0028	4.2968	4.5907	4.5907	5.4284	5.5308	5.5308	6.3828
H6	2.1873	2.5333	3.0909	2.5257	1.0925		1.7863	2.4757	2.9977	2.7032	3.2406	4.4494	4.9781	4.6496	5.4170	5.3000	5.5915	6.4118
H7	2.1873	2.5333	2.5257	3.0909	1.0925	1.7863		2.4757	2.9977	3.2406	2.7032	4.4494	4.6496	4.9781	5.4170	5.5915	5.3000	6.4118
S8	2.8204	3.8070	2.9947	2.9947	1.9117	2.4757	2.4757		1.9079	2.4770	2.4770	2.8263	2.9733	2.9733	4.2442	4.5644	4.5644	5.0177
C9	4.2915	5.0612	4.6079	4.6079	2.8879	2.9977	2.9977	1.9079		1.0937	1.0937	1.5407	2.1653	2.1653	2.5462	2.7937	2.7937	3.5011
H10	4.4518	5.0979	5.0000	4.6714	3.0028	2.7032	3.2406	2.4770	1.0937		1.7883	2.1808	3.0766	2.5100	2.8010	2.6027	3.1548	3.8036
H11	4.4518	5.0979	4.6714	5.0000	3.0028	3.2406	2.7032	2.4770	1.0937	1.7883		2.1808	2.5100	3.0766	2.8010	3.1548	2.6027	3.8036
C12	5.5629	6.4392	5.7450	5.7450	4.2968	4.4494	4.4494	2.8263	1.5407	2.1808	2.1808		1.0959	1.0959	1.5508	2.1883	2.1883	2.1920
H13	5.7183	6.6491	5.6900	5.9600	4.5907	4.9781	4.6496	2.9733	2.1653	3.0766	2.5100	1.0959		1.7703	2.1813	3.0891	2.5289	2.5222
H14	5.7183	6.6491	5.9600	5.6900	4.5907	4.6496	4.9781	2.9733	2.1653	2.5100	3.0766	1.0959	1.7703		2.1813	2.5289	3.0891	2.5222
C15	6.8312	7.6022	7.0823	7.0823	5.4284	5.4170	5.4170	4.2442	2.5462	2.8010	2.8010	1.5508	2.1813	2.1813		1.0955	1.0955	1.0954
H16	6.9774	7.6716	7.3867	7.1697	5.5308	5.3000	5.5915	4.5644	2.7937	2.6027	3.1548	2.1883	3.0891	2.5289	1.0955		1.7776	1.7774
H17	6.9774	7.6716	7.1697	7.3867	5.5308	5.5915	5.3000	4.5644	2.7937	3.1548	2.6027	2.1883	2.5289	3.0891	1.0955	1.7776		1.7774
H18	7.7226	8.5515	7.9113	7.9113	6.3828	6.4118	6.4118	5.0177	3.5011	3.8036	3.8036	2.1920	2.5222	2.5222	1.0954	1.7774	1.7774

picture of Ethyl propyl sulfide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.142	C1	C5	H7	111.142
C1	C5	S8	109.057	H2	C1	H3	108.625
H2	C1	H4	108.625	H2	C1	C5	109.894
H3	C1	H4	108.615	H3	C1	C5	110.514
H4	C1	C5	110.514	C5	S8	C9	98.238
H6	C5	H7	109.668	H6	C5	S8	107.858
H7	C5	S8	107.858	S8	C9	H10	108.142
S8	C9	H11	108.142	S8	C9	C12	109.620
C9	C12	H13	109.259	C9	C12	H14	109.259
C9	C12	C15	110.893	H10	C9	H11	109.671
H10	C9	C12	110.599	H11	C9	C12	110.599
C12	C15	H16	110.379	C12	C15	H17	110.379
C12	C15	H18	110.679	H13	C12	H14	107.741
H13	C12	C15	109.813	H14	C12	C15	109.813
H16	C15	H17	108.451	H16	C15	H18	108.442
H17	C15	H18	108.442

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.543	-0.219
2	H	0.193	0.047
3	H	0.201	0.094
4	H	0.201	0.094
5	C	-0.587	0.054
6	H	0.211	0.055
7	H	0.211	0.055
8	S	0.231	-0.325
9	C	-0.576	-0.239
10	H	0.208	0.124
11	H	0.208	0.124
12	C	-0.386	0.182
13	H	0.202	0.030
14	H	0.202	0.030
15	C	-0.526	-0.446
16	H	0.182	0.113
17	H	0.182	0.113
18	H	0.188	0.112

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.029	-1.465	0.000	1.790
CHELPG
AIM
ESP	1.019	-1.430	0.000	1.756

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.999	2.692	0.000
y	2.692	-48.975	0.000
z	0.000	0.000	-49.451

Traceless
	x	y	z
x	4.215	2.692	0.000
y	2.692	-1.750	0.000
z	0.000	0.000	-2.464

Polar
3z²-r²	-4.928
x²-y²	3.977
xy	2.692
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.542	2.264	0.000
y	2.264	10.829	0.000
z	0.000	0.000	7.657

<r²> (average value of r²) Å²

<r²>	368.036
(<r²>)^1/2	19.184

All results from a given calculation for C₅H₁₂S (Ethyl propyl sulfide)

using model chemistry: MP2/3-21G

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

All results from a given calculation for C5H12S (Ethyl propyl sulfide)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₅H₁₂S (Ethyl propyl sulfide)