CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-45.618988
Energy at 298.15K	-45.631496
Nuclear repulsion energy	132.207611

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3006	44.38
2	A'	3107	3000	58.90
3	A'	3050	2946	39.85
4	A'	3047	2943	41.72
5	A'	3044	2939	37.87
6	A'	3038	2934	64.83
7	A'	3035	2931	6.03
8	A'	1507	1456	5.89
9	A'	1504	1453	3.20
10	A'	1493	1441	0.23
11	A'	1489	1438	0.06
12	A'	1482	1432	8.95
13	A'	1411	1362	2.80
14	A'	1409	1361	1.91
15	A'	1370	1323	2.81
16	A'	1299	1254	22.84
17	A'	1251	1208	43.66
18	A'	1111	1073	3.34
19	A'	1060	1023	7.59
20	A'	1038	1003	0.08
21	A'	984	950	5.25
22	A'	896	866	3.18
23	A'	755	730	2.29
24	A'	684	660	1.26
25	A'	373	361	0.31
26	A'	291	281	0.61
27	A'	265	256	0.71
28	A'	104	101	0.39
29	A"	3129	3022	60.58
30	A"	3116	3009	126.57
31	A"	3095	2989	3.50
32	A"	3093	2987	13.00
33	A"	3076	2971	3.68
34	A"	1498	1446	8.58
35	A"	1494	1443	8.94
36	A"	1315	1270	0.04
37	A"	1255	1212	0.29
38	A"	1229	1187	0.04
39	A"	1057	1020	2.62
40	A"	1030	994	0.07
41	A"	855	826	0.30
42	A"	778	751	7.96
43	A"	734	709	5.54
44	A"	241	233	0.13
45	A"	224	217	0.00
46	A"	116	112	0.90
47	A"	69	66	0.82
48	A"	53	52	0.20

Unscaled Zero Point Vibrational Energy (zpe) 35331.9 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 34120.0 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-31G*

A	B	C
0.37645	0.03311	0.03134

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.177	-3.226	0.000
H2	-2.188	-3.672	0.000
H3	-0.641	-3.588	0.894
H4	-0.641	-3.588	-0.894
C5	-1.276	-1.683	0.000
H6	-1.816	-1.330	-0.895
H7	-1.816	-1.330	0.895
S8	0.426	-0.954	0.000
C9	0.000	0.847	0.000
H10	-0.607	1.072	-0.895
H11	-0.607	1.072	0.895
C12	1.292	1.697	0.000
H13	1.898	1.441	0.887
H14	1.898	1.441	-0.887
C15	0.978	3.215	0.000
H16	0.393	3.501	-0.893
H17	0.393	3.501	0.893
H18	1.908	3.810	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	1.1034	1.1034	1.5461	2.1923	2.1923	2.7807	4.2393	4.4273	4.4273	5.5078	5.6588	5.6588	6.7916	6.9653	6.9653	7.6825
H2	1.1047		1.7883	1.7883	2.1881	2.5351	2.5351	3.7711	5.0205	5.0803	5.0803	6.3985	6.6047	6.6047	7.5796	7.6755	7.6755	8.5297
H3	1.1034	1.7883		1.7877	2.1981	3.1117	2.5460	2.9793	4.5691	4.9919	4.6605	5.6984	5.6336	5.9084	7.0497	7.3836	7.1641	7.8757
H4	1.1034	1.7883	1.7877		2.1981	2.5460	3.1117	2.9793	4.5691	4.6605	4.9919	5.6984	5.9084	5.6336	7.0497	7.1641	7.3836	7.8757
C5	1.5461	2.1881	2.1981	2.1981		1.1036	1.1036	1.8520	2.8333	2.9733	2.9733	4.2454	4.5410	4.5410	5.3916	5.5189	5.5189	6.3490
H6	2.1923	2.5351	3.1117	2.5460	1.1036		1.7903	2.4438	2.9726	2.6892	3.2304	4.4302	4.9647	4.6337	5.4093	5.3119	5.6048	6.4098
H7	2.1923	2.5351	2.5460	3.1117	1.1036	1.7903		2.4438	2.9726	3.2304	2.6892	4.4302	4.6337	4.9647	5.4093	5.6048	5.3119	6.4098
S8	2.7807	3.7711	2.9793	2.9793	1.8520	2.4438	2.4438		1.8506	2.4444	2.4444	2.7892	2.9476	2.9476	4.2052	4.5439	4.5439	4.9891
C9	4.2393	5.0205	4.5691	4.5691	2.8333	2.9726	2.9726	1.8506		1.1045	1.1045	1.5471	2.1777	2.1777	2.5621	2.8280	2.8280	3.5243
H10	4.4273	5.0803	4.9919	4.6605	2.9733	2.6892	3.2304	2.4444	1.1045		1.7897	2.1904	3.0960	2.5318	2.8112	2.6266	3.1773	3.8235
H11	4.4273	5.0803	4.6605	4.9919	2.9733	3.2304	2.6892	2.4444	1.1045	1.7897		2.1904	2.5318	3.0960	2.8112	3.1773	2.6266	3.8235
C12	5.5078	6.3985	5.6984	5.6984	4.2454	4.4302	4.4302	2.7892	1.5471	2.1904	2.1904		1.1043	1.1043	1.5496	2.2043	2.2043	2.2005
H13	5.6588	6.6047	5.6336	5.9084	4.5410	4.9647	4.6337	2.9476	2.1777	3.0960	2.5318	1.1043		1.7742	2.1862	3.1108	2.5512	2.5297
H14	5.6588	6.6047	5.9084	5.6336	4.5410	4.6337	4.9647	2.9476	2.1777	2.5318	3.0960	1.1043	1.7742		2.1862	2.5512	3.1108	2.5297
C15	6.7916	7.5796	7.0497	7.0497	5.3916	5.4093	5.4093	4.2052	2.5621	2.8112	2.8112	1.5496	2.1862	2.1862		1.1051	1.1051	1.1040
H16	6.9653	7.6755	7.3836	7.1641	5.5189	5.3119	5.6048	4.5439	2.8280	2.6266	3.1773	2.2043	3.1108	2.5512	1.1051		1.7858	1.7851
H17	6.9653	7.6755	7.1641	7.3836	5.5189	5.6048	5.3119	4.5439	2.8280	3.1773	2.6266	2.2043	2.5512	3.1108	1.1051	1.7858		1.7851
H18	7.6825	8.5297	7.8757	7.8757	6.3490	6.4098	6.4098	4.9891	3.5243	3.8235	3.8235	2.2005	2.5297	2.5297	1.1040	1.7851	1.7851

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	110.545	C1	C5	H7	110.545
C1	C5	S8	109.501	H2	C1	H3	108.171
H2	C1	H4	108.171	H2	C1	C5	110.151
H3	C1	H4	108.210	H3	C1	C5	111.018
H4	C1	C5	111.018	C5	S8	C9	99.854
H6	C5	H7	108.408	H6	C5	S8	108.900
H7	C5	S8	108.900	S8	C9	H10	108.989
S8	C9	H11	108.989	S8	C9	C12	110.035
C9	C12	H13	109.298	C9	C12	H14	109.298
C9	C12	C15	111.657	H10	C9	H11	108.222
H10	C9	C12	110.282	H11	C9	C12	110.282
C12	C15	H16	111.162	C12	C15	H17	111.162
C12	C15	H18	110.932	H13	C12	H14	106.890
H13	C12	C15	109.789	H14	C12	C15	109.789
H16	C15	H17	107.796	H16	C15	H18	107.816
H17	C15	H18	107.816

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.388
2	H	0.164
3	H	0.155
4	H	0.155
5	C	-0.315
6	H	0.155
7	H	0.155
8	S	-0.135
9	C	-0.385
10	H	0.149
11	H	0.149
12	C	-0.135
13	H	0.136
14	H	0.136
15	C	-0.443
16	H	0.134
17	H	0.134
18	H	0.179

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

	x	y	z	Total
	-1.484	0.834	0.000	1.702
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.880	3.222	0.000
y	3.222	-44.175	0.000
z	0.000	0.000	-46.432

Traceless
	x	y	z
x	0.423	3.222	0.000
y	3.222	1.481	0.000
z	0.000	0.000	-1.904

Polar
3z²-r²	-3.809
x²-y²	-0.705
xy	3.222
xz	0.000
yz	0.000

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

	x	y	z
x	10.410	1.795	0.000
y	1.795	14.320	0.000
z	0.000	0.000	7.814

<r²> (average value of r²) Å²

<r²>	286.324
(<r²>)^1/2	16.921

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

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