CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-590.915282
Energy at 298.15K	-590.928397
Nuclear repulsion energy	299.162852

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	2948	28.60
2	A'	3257	2940	40.80
3	A'	3219	2905	31.43
4	A'	3217	2904	18.45
5	A'	3210	2897	9.38
6	A'	3205	2893	26.62
7	A'	3195	2883	23.38
8	A'	1675	1512	6.26
9	A'	1674	1511	4.61
10	A'	1662	1501	2.00
11	A'	1657	1495	1.61
12	A'	1648	1487	13.09
13	A'	1577	1423	3.67
14	A'	1575	1422	8.83
15	A'	1509	1362	0.83
16	A'	1457	1315	14.12
17	A'	1416	1278	17.56
18	A'	1217	1099	4.31
19	A'	1170	1056	14.07
20	A'	1069	965	0.65
21	A'	1021	921	2.44
22	A'	949	856	1.17
23	A'	825	745	1.47
24	A'	740	668	0.65
25	A'	422	381	0.51
26	A'	323	292	0.84
27	A'	301	272	0.70
28	A'	116	105	0.31
29	A"	3281	2961	29.13
30	A"	3275	2956	65.56
31	A"	3255	2938	1.02
32	A"	3251	2934	1.50
33	A"	3236	2921	2.26
34	A"	1673	1510	8.62
35	A"	1669	1506	9.63
36	A"	1468	1325	0.17
37	A"	1409	1272	0.01
38	A"	1382	1247	0.01
39	A"	1196	1079	0.88
40	A"	1166	1052	0.35
41	A"	967	873	0.03
42	A"	877	791	6.89
43	A"	822	742	4.37
44	A"	259	234	0.01
45	A"	252	228	0.10
46	A"	129	116	0.99
47	A"	82	74	0.53
48	A"	55	50	0.36

Unscaled Zero Point Vibrational Energy (zpe) 38134.4 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 34420.1 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 HF/3-21G*

A	B	C
0.38867	0.03379	0.03200

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.343	2.329	0.000
H2	3.427	2.333	0.000
H3	1.998	2.859	0.879
H4	1.998	2.859	-0.879
C5	1.821	0.879	0.000
H6	2.178	0.357	-0.878
H7	2.178	0.357	0.878
S8	0.000	0.879	0.000
C9	-0.325	-0.911	0.000
H10	0.125	-1.357	-0.879
H11	0.125	-1.357	0.879
C12	-1.842	-1.181	0.000
H13	-2.287	-0.721	0.875
H14	-2.287	-0.721	-0.875
C15	-2.136	-2.693	0.000
H16	-1.711	-3.166	-0.879
H17	-1.711	-3.166	0.879
H18	-3.204	-2.877	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		1.0839	1.0832	1.0832	1.5412	2.1655	2.1655	2.7558	4.1972	4.3909	4.3909	5.4622	5.6130	5.6130	6.7294	6.8851	6.8851	7.6075
H2	1.0839		1.7585	1.7585	2.1661	2.4975	2.4975	3.7228	4.9596	5.0289	5.0289	6.3332	6.5376	6.5376	7.4971	7.5768	7.5768	8.4328
H3	1.0832	1.7585		1.7589	2.1737	3.0634	2.5088	2.9476	4.5147	4.9371	4.6133	5.6428	5.5837	5.8528	6.9779	7.2904	7.0751	7.7933
H4	1.0832	1.7585	1.7589		2.1737	2.5088	3.0634	2.9476	4.5147	4.6133	4.9371	5.6428	5.8528	5.5837	6.9779	7.0751	7.2904	7.7933
C5	1.5412	2.1661	2.1737	2.1737		1.0825	1.0825	1.8212	2.7945	2.9410	2.9410	4.2027	4.4947	4.4947	5.3309	5.4416	5.4416	6.2738
H6	2.1655	2.4975	3.0634	2.5088	1.0825		1.7570	2.4056	2.9395	2.6740	3.1999	4.3926	4.9163	4.5929	5.3554	5.2471	5.5336	6.3397
H7	2.1655	2.4975	2.5088	3.0634	1.0825	1.7570		2.4056	2.9395	3.1999	2.6740	4.3926	4.5929	4.9163	5.3554	5.5336	5.2471	6.3397
S8	2.7558	3.7228	2.9476	2.9476	1.8212	2.4056	2.4056		1.8189	2.4053	2.4053	2.7630	2.9247	2.9247	4.1617	4.4786	4.4786	4.9365
C9	4.1972	4.9596	4.5147	4.5147	2.7945	2.9395	2.9395	1.8189		1.0832	1.0832	1.5413	2.1571	2.1571	2.5409	2.7891	2.7891	3.4865
H10	4.3909	5.0289	4.9371	4.6133	2.9410	2.6740	3.1999	2.4053	1.0832		1.7581	2.1617	3.0493	2.4943	2.7693	2.5775	3.1201	3.7638
H11	4.3909	5.0289	4.6133	4.9371	2.9410	3.1999	2.6740	2.4053	1.0832	1.7581		2.1617	2.4943	3.0493	2.7693	3.1201	2.5775	3.7638
C12	5.4622	6.3332	5.6428	5.6428	4.2027	4.3926	4.3926	2.7630	1.5413	2.1617	2.1617		1.0841	1.0841	1.5408	2.1749	2.1749	2.1752
H13	5.6130	6.5376	5.5837	5.8528	4.4947	4.9163	4.5929	2.9247	2.1571	3.0493	2.4943	1.0841		1.7501	2.1632	3.0638	2.5118	2.5009
H14	5.6130	6.5376	5.8528	5.5837	4.4947	4.5929	4.9163	2.9247	2.1571	2.4943	3.0493	1.0841	1.7501		2.1632	2.5118	3.0638	2.5009
C15	6.7294	7.4971	6.9779	6.9779	5.3309	5.3554	5.3554	4.1617	2.5409	2.7693	2.7693	1.5408	2.1632	2.1632		1.0846	1.0846	1.0842
H16	6.8851	7.5768	7.2904	7.0751	5.4416	5.2471	5.5336	4.4786	2.7891	2.5775	3.1201	2.1749	3.0638	2.5118	1.0846		1.7584	1.7567
H17	6.8851	7.5768	7.0751	7.2904	5.4416	5.5336	5.2471	4.4786	2.7891	3.1201	2.5775	2.1749	2.5118	3.0638	1.0846	1.7584		1.7567
H18	7.6075	8.4328	7.7933	7.7933	6.2738	6.3397	6.3397	4.9365	3.4865	3.7638	3.7638	2.1752	2.5009	2.5009	1.0842	1.7567	1.7567

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	110.026	C1	C5	H7	110.026
C1	C5	S8	109.812	H2	C1	H3	108.476
H2	C1	H4	108.476	H2	C1	C5	109.988
H3	C1	H4	108.567	H3	C1	C5	110.635
H4	C1	C5	110.635	C5	S8	C9	100.293
H6	C5	H7	108.498	H6	C5	S8	109.226
H7	C5	S8	109.226	S8	C9	H10	109.317
S8	C9	H11	109.317	S8	C9	C12	110.354
C9	C12	H13	109.258	C9	C12	H14	109.258
C9	C12	C15	111.060	H10	C9	H11	108.486
H10	C9	C12	109.668	H11	C9	C12	109.668
C12	C15	H16	110.672	C12	C15	H17	110.672
C12	C15	H18	110.716	H13	C12	H14	107.642
H13	C12	C15	109.777	H14	C12	C15	109.777
H16	C15	H17	108.315	H16	C15	H18	108.186
H17	C15	H18	108.186

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.609	-0.187
2	H	0.213	0.034
3	H	0.220	0.084
4	H	0.220	0.084
5	C	-0.598	0.096
6	H	0.227	0.040
7	H	0.227	0.040
8	S	0.197	-0.367
9	C	-0.577	-0.077
10	H	0.225	0.070
11	H	0.225	0.070
12	C	-0.451	0.209
13	H	0.226	0.006
14	H	0.226	0.006
15	C	-0.580	-0.374
16	H	0.201	0.087
17	H	0.201	0.087
18	H	0.208	0.091

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

	x	y	z	Total
	1.005	-1.337	0.000	1.672
CHELPG	0.976	-1.277	0.000	1.607
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.636	2.651	0.000
y	2.651	-48.034	0.000
z	0.000	0.000	-48.866

Traceless
	x	y	z
x	3.814	2.651	0.000
y	2.651	-1.283	0.000
z	0.000	0.000	-2.531

Polar
3z²-r²	-5.062
x²-y²	3.398
xy	2.651
xz	0.000
yz	0.000

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

	x	y	z
x	10.950	2.103	0.000
y	2.103	10.658	0.000
z	0.000	0.000	7.796

<r²> (average value of r²) Å²

<r²>	355.704
(<r²>)^1/2	18.860

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

using model chemistry: HF/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: HF/3-21G*

States and conformations

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