CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-45.640619
Energy at 298.15K	-45.653185
Nuclear repulsion energy	132.520270

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 B3LYP/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	2991	41.38
2	A'	3080	2986	57.00
3	A'	3022	2929	43.20
4	A'	3021	2928	39.25
5	A'	3017	2925	42.33
6	A'	3011	2919	60.54
7	A'	3007	2915	5.29
8	A'	1519	1473	4.67
9	A'	1515	1468	1.85
10	A'	1503	1457	0.40
11	A'	1500	1454	0.43
12	A'	1492	1447	9.29
13	A'	1420	1376	2.19
14	A'	1417	1374	2.17
15	A'	1378	1336	1.59
16	A'	1307	1267	22.70
17	A'	1260	1221	44.91
18	A'	1110	1076	2.75
19	A'	1059	1027	5.44
20	A'	1029	998	0.24
21	A'	979	949	4.14
22	A'	893	866	2.19
23	A'	755	732	2.84
24	A'	681	660	1.63
25	A'	375	364	0.21
26	A'	292	283	0.60
27	A'	266	258	0.80
28	A'	106	103	0.25
29	A"	3100	3006	46.78
30	A"	3084	2990	104.62
31	A"	3064	2970	3.26
32	A"	3061	2967	14.71
33	A"	3044	2951	1.80
34	A"	1509	1463	7.37
35	A"	1505	1459	9.56
36	A"	1323	1283	0.50
37	A"	1264	1225	0.02
38	A"	1239	1201	0.17
39	A"	1066	1033	1.26
40	A"	1037	1005	0.00
41	A"	865	839	0.22
42	A"	785	761	4.35
43	A"	745	722	2.85
44	A"	245	238	0.11
45	A"	227	220	0.00
46	A"	115	111	0.82
47	A"	68	66	0.65
48	A"	51	50	0.10

Unscaled Zero Point Vibrational Energy (zpe) 35247.6 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 34169.1 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 B3LYP/CEP-121G*

A	B	C
0.37831	0.03315	0.03137

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.171	-3.227	0.000
H2	-2.177	-3.666	0.000
H3	-0.641	-3.592	0.888
H4	-0.641	-3.592	-0.888
C5	-1.264	-1.689	0.000
H6	-1.803	-1.337	-0.889
H7	-1.803	-1.337	0.889
S8	0.435	-0.954	0.000
C9	0.000	0.844	0.000
H10	-0.607	1.064	-0.889
H11	-0.607	1.064	0.889
C12	1.280	1.704	0.000
H13	1.886	1.452	0.881
H14	1.886	1.452	-0.881
C15	0.964	3.217	0.000
H16	0.384	3.504	-0.887
H17	0.384	3.504	0.887
H18	1.888	3.809	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		1.0983	1.0969	1.0969	1.5400	2.1820	2.1820	2.7831	4.2353	4.4174	4.4174	5.5061	5.6580	5.6580	6.7876	6.9649	6.9649	7.6720
H2	1.0983		1.7760	1.7760	2.1777	2.5213	2.5213	3.7661	5.0080	5.0624	5.0624	6.3869	6.5944	6.5944	7.5658	7.6658	7.6658	8.5095
H3	1.0969	1.7760		1.7764	2.1902	3.0975	2.5369	2.9846	4.5690	4.9834	4.6556	5.7033	5.6419	5.9129	7.0514	7.3865	7.1700	7.8717
H4	1.0969	1.7760	1.7764		2.1902	2.5369	3.0975	2.9846	4.5690	4.6556	4.9834	5.7033	5.9129	5.6419	7.0514	7.1700	7.3865	7.8717
C5	1.5400	2.1777	2.1902	2.1902		1.0978	1.0978	1.8517	2.8309	2.9667	2.9667	4.2411	4.5354	4.5354	5.3882	5.5206	5.5206	6.3381
H6	2.1820	2.5213	3.0975	2.5369	1.0978		1.7783	2.4386	2.9657	2.6818	3.2179	4.4205	4.9520	4.6246	5.4019	5.3121	5.6013	6.3950
H7	2.1820	2.5213	2.5369	3.0975	1.0978	1.7783		2.4386	2.9657	3.2179	2.6818	4.4205	4.6246	4.9520	5.4019	5.6013	5.3121	6.3950
S8	2.7831	3.7661	2.9846	2.9846	1.8517	2.4386	2.4386		1.8494	2.4384	2.4384	2.7888	2.9445	2.9445	4.2036	4.5458	4.5458	4.9796
C9	4.2353	5.0080	4.5690	4.5690	2.8309	2.9657	2.9657	1.8494		1.0988	1.0988	1.5422	2.1690	2.1690	2.5612	2.8308	2.8308	3.5156
H10	4.4174	5.0624	4.9834	4.6556	2.9667	2.6818	3.2179	2.4384	1.0988		1.7785	2.1819	3.0823	2.5230	2.8097	2.6342	3.1773	3.8151
H11	4.4174	5.0624	4.6556	4.9834	2.9667	3.2179	2.6818	2.4384	1.0988	1.7785		2.1819	2.5230	3.0823	2.8097	3.1773	2.6342	3.8151
C12	5.5061	6.3869	5.7033	5.7033	4.2411	4.4205	4.4205	2.7888	1.5422	2.1819	2.1819		1.0989	1.0989	1.5450	2.1979	2.1979	2.1912
H13	5.6580	6.5944	5.6419	5.9129	4.5354	4.9520	4.6246	2.9445	2.1690	3.0823	2.5230	1.0989		1.7628	2.1769	3.0977	2.5430	2.5162
H14	5.6580	6.5944	5.9129	5.6419	4.5354	4.6246	4.9520	2.9445	2.1690	2.5230	3.0823	1.0989	1.7628		2.1769	2.5430	3.0977	2.5162
C15	6.7876	7.5658	7.0514	7.0514	5.3882	5.4019	5.4019	4.2036	2.5612	2.8097	2.8097	1.5450	2.1769	2.1769		1.0986	1.0986	1.0978
H16	6.9649	7.6658	7.3865	7.1700	5.5206	5.3121	5.6013	4.5458	2.8308	2.6342	3.1773	2.1979	3.0977	2.5430	1.0986		1.7747	1.7730
H17	6.9649	7.6658	7.1700	7.3865	5.5206	5.6013	5.3121	4.5458	2.8308	3.1773	2.6342	2.1979	2.5430	3.0977	1.0986	1.7747		1.7730
H18	7.6720	8.5095	7.8717	7.8717	6.3381	6.3950	6.3950	4.9796	3.5156	3.8151	3.8151	2.1912	2.5162	2.5162	1.0978	1.7730	1.7730

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	110.503	C1	C5	H7	110.503
C1	C5	S8	109.939	H2	C1	H3	108.011
H2	C1	H4	108.011	H2	C1	C5	110.134
H3	C1	H4	108.142	H3	C1	C5	111.211
H4	C1	C5	111.211	C5	S8	C9	99.795
H6	C5	H7	108.174	H6	C5	S8	108.835
H7	C5	S8	108.835	S8	C9	H10	108.929
S8	C9	H11	108.929	S8	C9	C12	110.296
C9	C12	H13	109.264	C9	C12	H14	109.264
C9	C12	C15	112.120	H10	C9	H11	108.061
H10	C9	C12	110.287	H11	C9	C12	110.287
C12	C15	H16	111.368	C12	C15	H17	111.368
C12	C15	H18	110.880	H13	C12	H14	106.652
H13	C12	C15	109.693	H14	C12	C15	109.693
H16	C15	H17	107.744	H16	C15	H18	107.652
H17	C15	H18	107.652

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.534
2	H	0.169
3	H	0.175
4	H	0.175
5	C	-0.322
6	H	0.172
7	H	0.172
8	S	-0.004
9	C	-0.374
10	H	0.166
11	H	0.166
12	C	-0.248
13	H	0.163
14	H	0.163
15	C	-0.528
16	H	0.157
17	H	0.157
18	H	0.175

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

	x	y	z	Total
	-1.369	0.772	0.000	1.571
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.083	3.204	0.000
y	3.204	-45.140	0.000
z	0.000	0.000	-47.552

Traceless
	x	y	z
x	0.262	3.204	0.000
y	3.204	1.678	0.000
z	0.000	0.000	-1.940

Polar
3z²-r²	-3.881
x²-y²	-0.944
xy	3.204
xz	0.000
yz	0.000

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

	x	y	z
x	11.590	1.839	0.000
y	1.839	15.219	0.000
z	0.000	0.000	9.639

<r²> (average value of r²) Å²

<r²>	286.552
(<r²>)^1/2	16.928

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

using model chemistry: B3LYP/CEP-121G*

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: B3LYP/CEP-121G*

States and conformations

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