CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-595.724319
Energy at 298.15K	-595.736671
Nuclear repulsion energy	290.665432

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3039	3016	30.06
2	A'	3039	3016	48.80
3	A'	2990	2967	22.37
4	A'	2982	2959	47.87
5	A'	2971	2949	34.90
6	A'	2968	2945	8.03
7	A'	2963	2941	33.55
8	A'	1517	1506	4.12
9	A'	1513	1501	3.45
10	A'	1504	1492	1.65
11	A'	1493	1482	1.12
12	A'	1485	1474	8.42
13	A'	1421	1410	0.26
14	A'	1420	1409	5.29
15	A'	1356	1346	0.25
16	A'	1288	1278	21.77
17	A'	1241	1231	56.07
18	A'	1104	1096	3.65
19	A'	1056	1047	6.58
20	A'	1011	1004	0.46
21	A'	976	969	7.68
22	A'	889	882	4.01
23	A'	680	675	5.49
24	A'	596	591	5.25
25	A'	366	363	1.18
26	A'	274	272	0.92
27	A'	260	258	1.25
28	A'	97	96	0.45
29	A"	3065	3041	45.48
30	A"	3047	3024	86.83
31	A"	3036	3013	5.15
32	A"	3030	3007	5.24
33	A"	2998	2975	0.94
34	A"	1508	1497	7.10
35	A"	1499	1488	7.67
36	A"	1310	1300	0.06
37	A"	1256	1246	0.10
38	A"	1235	1226	0.01
39	A"	1049	1041	1.18
40	A"	1021	1013	0.22
41	A"	870	864	0.08
42	A"	794	788	7.26
43	A"	757	751	4.30
44	A"	238	236	0.00
45	A"	233	232	0.08
46	A"	108	107	1.04
47	A"	56	55	0.32
48	A"	33	32	0.28

Unscaled Zero Point Vibrational Energy (zpe) 34820.5 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 34555.9 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 BLYP/6-31G

A	B	C
0.35606	0.03195	0.03017

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.516	2.271	0.000
H2	3.620	2.224	0.000
H3	2.199	2.835	0.893
H4	2.199	2.835	-0.893
C5	1.930	0.849	0.000
H6	2.235	0.287	-0.897
H7	2.235	0.287	0.897
S8	0.000	0.940	0.000
C9	-0.390	-0.948	0.000
H10	0.078	-1.387	-0.898
H11	0.078	-1.387	0.898
C12	-1.916	-1.177	0.000
H13	-2.359	-0.688	0.887
H14	-2.359	-0.688	-0.887
C15	-2.276	-2.686	0.000
H16	-1.871	-3.194	-0.893
H17	-1.871	-3.194	0.893
H18	-3.371	-2.827	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		1.1047	1.1026	1.1026	1.5382	2.1959	2.1959	2.8467	4.3370	4.4865	4.4865	5.6152	5.7719	5.7719	6.8949	7.0647	7.0647	7.7877
H2	1.1047		1.7859	1.7859	2.1790	2.5450	2.5450	3.8410	5.1129	5.1368	5.1368	6.4968	6.7096	6.7096	7.6729	7.7653	7.7653	8.6246
H3	1.1026	1.7859		1.7858	2.1936	3.1141	2.5483	3.0368	4.6701	5.0520	4.7241	5.8154	5.7609	6.0295	7.1625	7.4897	7.2738	7.9921
H4	1.1026	1.7859	1.7858		2.1936	2.5483	3.1141	3.0368	4.6701	4.7241	5.0520	5.8154	6.0295	5.7609	7.1625	7.2738	7.4897	7.9921
C5	1.5382	2.1790	2.1936	2.1936		1.1020	1.1020	1.9317	2.9343	3.0384	3.0384	4.3462	4.6414	4.6414	5.4941	5.6201	5.6201	6.4504
H6	2.1959	2.5450	3.1141	2.5483	1.1020		1.7943	2.4953	3.0361	2.7296	3.2667	4.4913	5.0236	4.6962	5.4763	5.3823	5.6721	6.4747
H7	2.1959	2.5450	2.5483	3.1141	1.1020	1.7943		2.4953	3.0361	3.2667	2.7296	4.4913	4.6962	5.0236	5.4763	5.6721	5.3823	6.4747
S8	2.8467	3.8410	3.0368	3.0368	1.9317	2.4953	2.4953		1.9284	2.4951	2.4951	2.8550	3.0006	3.0006	4.2813	4.6248	4.6248	5.0550
C9	4.3370	5.1129	4.6701	4.6701	2.9343	3.0361	3.0361	1.9284		1.1029	1.1029	1.5429	2.1754	2.1754	2.5648	2.8343	2.8343	3.5236
H10	4.4865	5.1368	5.0520	4.7241	3.0384	2.7296	3.2667	2.4951	1.1029		1.7950	2.1965	3.1002	2.5353	2.8350	2.6579	3.2046	3.8438
H11	4.4865	5.1368	4.7241	5.0520	3.0384	3.2667	2.7296	2.4951	1.1029	1.7950		2.1965	2.5353	3.1002	2.8350	3.2046	2.6579	3.8438
C12	5.6152	6.4968	5.8154	5.8154	4.3462	4.4913	4.4913	2.8550	1.5429	2.1965	2.1965		1.1053	1.1053	1.5516	2.2066	2.2066	2.2001
H13	5.7719	6.7096	5.7609	6.0295	4.6414	5.0236	4.6962	3.0006	2.1754	3.1002	2.5353	1.1053		1.7736	2.1871	3.1120	2.5531	2.5266
H14	5.7719	6.7096	6.0295	5.7609	4.6414	4.6962	5.0236	3.0006	2.1754	2.5353	3.1002	1.1053	1.7736		2.1871	2.5531	3.1120	2.5266
C15	6.8949	7.6729	7.1625	7.1625	5.4941	5.4763	5.4763	4.2813	2.5648	2.8350	2.8350	1.5516	2.1871	2.1871		1.1045	1.1045	1.1035
H16	7.0647	7.7653	7.4897	7.2738	5.6201	5.3823	5.6721	4.6248	2.8343	2.6579	3.2046	2.2066	3.1120	2.5531	1.1045		1.7853	1.7840
H17	7.0647	7.7653	7.2738	7.4897	5.6201	5.6721	5.3823	4.6248	2.8343	3.2046	2.6579	2.2066	2.5531	3.1120	1.1045	1.7853		1.7840
H18	7.7877	8.6246	7.9921	7.9921	6.4504	6.4747	6.4747	5.0550	3.5236	3.8438	3.8438	2.2001	2.5266	2.5266	1.1035	1.7840	1.7840

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	111.480	C1	C5	H7	111.480
C1	C5	S8	109.727	H2	C1	H3	108.019
H2	C1	H4	108.019	H2	C1	C5	109.987
H3	C1	H4	108.159	H3	C1	C5	111.267
H4	C1	C5	111.267	C5	S8	C9	98.956
H6	C5	H7	108.995	H6	C5	S8	107.500
H7	C5	S8	107.500	S8	C9	H10	107.663
S8	C9	H11	107.663	S8	C9	C12	110.171
C9	C12	H13	109.354	C9	C12	H14	109.354
C9	C12	C15	111.956	H10	C9	H11	108.929
H10	C9	C12	111.143	H11	C9	C12	111.143
C12	C15	H16	111.238	C12	C15	H17	111.238
C12	C15	H18	110.792	H13	C12	H14	106.702
H13	C12	C15	109.667	H14	C12	C15	109.667
H16	C15	H17	107.835	H16	C15	H18	107.791
H17	C15	H18	107.791

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.366
2	H	0.127
3	H	0.142
4	H	0.142
5	C	-0.406
6	H	0.147
7	H	0.147
8	S	0.138
9	C	-0.414
10	H	0.143
11	H	0.143
12	C	-0.200
13	H	0.130
14	H	0.130
15	C	-0.368
16	H	0.121
17	H	0.121
18	H	0.125

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

	x	y	z	Total
	1.087	-1.525	0.000	1.873
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.267	2.894	0.000
y	2.894	-47.481	0.000
z	0.000	0.000	-48.254

Traceless
	x	y	z
x	4.600	2.894	0.000
y	2.894	-1.720	0.000
z	0.000	0.000	-2.879

Polar
3z²-r²	-5.759
x²-y²	4.214
xy	2.894
xz	0.000
yz	0.000

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

	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> (average value of r²) Å²

<r²>	374.312
(<r²>)^1/2	19.347

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

using model chemistry: BLYP/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

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

using model chemistry: BLYP/6-31G

States and conformations

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