CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-595.765079
Energy at 298.15K	-595.777680
Nuclear repulsion energy	294.856101

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3008	25.09
2	A'	3139	3006	38.03
3	A'	3079	2949	20.35
4	A'	3071	2941	44.02
5	A'	3059	2929	18.22
6	A'	3058	2929	17.49
7	A'	3049	2920	32.23
8	A'	1551	1485	8.28
9	A'	1547	1481	5.75
10	A'	1539	1474	2.61
11	A'	1530	1465	1.23
12	A'	1520	1456	9.70
13	A'	1459	1398	5.90
14	A'	1457	1396	9.64
15	A'	1400	1341	1.28
16	A'	1336	1279	20.06
17	A'	1287	1232	33.18
18	A'	1149	1100	4.83
19	A'	1098	1052	7.25
20	A'	1073	1028	0.67
21	A'	1027	983	9.30
22	A'	931	892	5.28
23	A'	739	707	3.94
24	A'	655	628	3.02
25	A'	383	367	1.08
26	A'	292	279	0.95
27	A'	270	258	1.42
28	A'	101	97	0.44
29	A"	3162	3028	33.71
30	A"	3143	3010	71.18
31	A"	3133	3000	6.52
32	A"	3128	2996	1.28
33	A"	3097	2966	0.35
34	A"	1543	1478	10.20
35	A"	1535	1470	11.02
36	A"	1347	1290	0.11
37	A"	1294	1239	0.09
38	A"	1272	1218	0.03
39	A"	1091	1045	1.13
40	A"	1064	1019	0.44
41	A"	898	860	0.04
42	A"	817	783	8.84
43	A"	775	742	5.50
44	A"	243	233	0.04
45	A"	239	229	0.06
46	A"	112	107	1.24
47	A"	57	54	0.35
48	A"	35	33	0.32

Unscaled Zero Point Vibrational Energy (zpe) 35960.3 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 34439.2 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 B3PW91/6-31G

A	B	C
0.36853	0.03294	0.03112

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.455	2.263	0.000
H2	3.551	2.230	0.000
H3	2.132	2.819	0.886
H4	2.132	2.819	-0.886
C5	1.890	0.849	0.000
H6	2.206	0.295	-0.890
H7	2.206	0.295	0.890
S8	0.000	0.917	0.000
C9	-0.372	-0.933	0.000
H10	0.091	-1.373	-0.890
H11	0.091	-1.373	0.890
C12	-1.881	-1.166	0.000
H13	-2.324	-0.682	0.880
H14	-2.324	-0.682	-0.880
C15	-2.227	-2.660	0.000
H16	-1.820	-3.162	-0.886
H17	-1.820	-3.162	0.886
H18	-3.312	-2.811	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		1.0964	1.0949	1.0949	1.5230	2.1738	2.1738	2.7997	4.2666	4.4275	4.4275	5.5284	5.6820	5.6820	6.7942	6.9636	6.9636	7.6814
H2	1.0964		1.7733	1.7733	2.1609	2.5189	2.5189	3.7861	5.0393	5.0745	5.0745	6.4068	6.6159	6.6159	7.5701	7.6624	7.6624	8.5157
H3	1.0949	1.7733		1.7727	2.1738	3.0868	2.5246	2.9912	4.5968	4.9896	4.6625	5.7249	5.6667	5.9357	7.0576	7.3846	7.1687	7.8816
H4	1.0949	1.7733	1.7727		2.1738	2.5246	3.0868	2.9912	4.5968	4.6625	4.9896	5.7249	5.9357	5.6667	7.0576	7.1687	7.3846	7.8816
C5	1.5230	2.1609	2.1738	2.1738		1.0948	1.0948	1.8909	2.8788	2.9941	2.9941	4.2754	4.5683	4.5683	5.4093	5.5347	5.5347	6.3601
H6	2.1738	2.5189	3.0868	2.5246	1.0948		1.7797	2.4592	2.9911	2.6942	3.2292	4.4313	4.9608	4.6342	5.4021	5.3070	5.5963	6.3948
H7	2.1738	2.5189	2.5246	3.0868	1.0948	1.7797		2.4592	2.9911	3.2292	2.6942	4.4313	4.6342	4.9608	5.4021	5.5963	5.3070	6.3948
S8	2.7997	3.7861	2.9912	2.9912	1.8909	2.4592	2.4592		1.8873	2.4593	2.4593	2.8073	2.9551	2.9551	4.2143	4.5542	4.5542	4.9870
C9	4.2666	5.0393	4.5968	4.5968	2.8788	2.9911	2.9911	1.8873		1.0958	1.0958	1.5274	2.1557	2.1557	2.5350	2.8022	2.8022	3.4890
H10	4.4275	5.0745	4.9896	4.6625	2.9941	2.6942	3.2292	2.4593	1.0958		1.7808	2.1737	3.0728	2.5114	2.7969	2.6176	3.1635	3.8002
H11	4.4275	5.0745	4.6625	4.9896	2.9941	3.2292	2.6942	2.4593	1.0958	1.7808		2.1737	2.5114	3.0728	2.7969	3.1635	2.6176	3.8002
C12	5.5284	6.4068	5.7249	5.7249	4.2754	4.4313	4.4313	2.8073	1.5274	2.1737	2.1737		1.0977	1.0977	1.5335	2.1845	2.1845	2.1798
H13	5.6820	6.6159	5.6667	5.9357	4.5683	4.9608	4.6342	2.9551	2.1557	3.0728	2.5114	1.0977		1.7605	2.1673	3.0861	2.5305	2.5065
H14	5.6820	6.6159	5.9357	5.6667	4.5683	4.6342	4.9608	2.9551	2.1557	2.5114	3.0728	1.0977	1.7605		2.1673	2.5305	3.0861	2.5065
C15	6.7942	7.5701	7.0576	7.0576	5.4093	5.4021	5.4021	4.2143	2.5350	2.7969	2.7969	1.5335	2.1673	2.1673		1.0968	1.0968	1.0956
H16	6.9636	7.6624	7.3846	7.1687	5.5347	5.3070	5.5963	4.5542	2.8022	2.6176	3.1635	2.1845	3.0861	2.5305	1.0968		1.7724	1.7709
H17	6.9636	7.6624	7.1687	7.3846	5.5347	5.5963	5.3070	4.5542	2.8022	3.1635	2.6176	2.1845	2.5305	3.0861	1.0968	1.7724		1.7709
H18	7.6814	8.5157	7.8816	7.8816	6.3601	6.3948	6.3948	4.9870	3.4890	3.8002	3.8002	2.1798	2.5065	2.5065	1.0956	1.7709	1.7709

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	111.222	C1	C5	H7	111.222
C1	C5	S8	109.716	H2	C1	H3	108.045
H2	C1	H4	108.045	H2	C1	C5	110.102
H3	C1	H4	108.101	H3	C1	C5	111.215
H4	C1	C5	111.215	C5	S8	C9	99.275
H6	C5	H7	108.738	H6	C5	S8	107.913
H7	C5	S8	107.913	S8	C9	H10	108.106
S8	C9	H11	108.106	S8	C9	C12	110.152
C9	C12	H13	109.319	C9	C12	H14	109.319
C9	C12	C15	111.826	H10	C9	H11	108.693
H10	C9	C12	110.847	H11	C9	C12	110.847
C12	C15	H16	111.222	C12	C15	H17	111.222
C12	C15	H18	110.914	H13	C12	H14	106.631
H13	C12	C15	109.803	H14	C12	C15	109.803
H16	C15	H17	107.806	H16	C15	H18	107.758
H17	C15	H18	107.758

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.481
2	H	0.168
3	H	0.181
4	H	0.181
5	C	-0.530
6	H	0.190
7	H	0.190
8	S	0.204
9	C	-0.535
10	H	0.186
11	H	0.186
12	C	-0.302
13	H	0.177
14	H	0.177
15	C	-0.479
16	H	0.160
17	H	0.160
18	H	0.166

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

	x	y	z	Total
	1.137	-1.567	0.000	1.936
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.905	2.947	0.000
y	2.947	-47.107	0.000
z	0.000	0.000	-47.798

Traceless
	x	y	z
x	4.548	2.947	0.000
y	2.947	-1.755	0.000
z	0.000	0.000	-2.792

Polar
3z²-r²	-5.584
x²-y²	4.202
xy	2.947
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>	363.815
(<r²>)^1/2	19.074

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

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

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