CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-596.069938
Energy at 298.15K	-596.082555
HF Energy	-596.069938
Nuclear repulsion energy	298.752692

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2991	24.30
2	A'	3088	2988	35.98
3	A'	3032	2933	26.53
4	A'	3030	2931	24.69
5	A'	3029	2930	54.65
6	A'	3023	2925	23.83
7	A'	3018	2920	9.05
8	A'	1510	1461	5.26
9	A'	1504	1455	2.67
10	A'	1495	1446	0.65
11	A'	1489	1441	0.91
12	A'	1481	1433	7.32
13	A'	1415	1369	1.45
14	A'	1412	1366	2.61
15	A'	1374	1329	0.13
16	A'	1302	1259	14.15
17	A'	1256	1215	32.16
18	A'	1118	1082	2.27
19	A'	1063	1029	3.53
20	A'	1041	1007	0.21
21	A'	989	957	4.42
22	A'	904	875	1.90
23	A'	755	731	2.15
24	A'	680	657	1.18
25	A'	382	369	0.26
26	A'	297	287	0.55
27	A'	272	263	0.75
28	A'	105	101	0.29
29	A"	3101	3001	24.89
30	A"	3086	2986	60.20
31	A"	3068	2968	0.07
32	A"	3063	2964	11.80
33	A"	3045	2946	0.22
34	A"	1501	1452	7.12
35	A"	1493	1444	8.58
36	A"	1325	1282	0.33
37	A"	1267	1226	0.00
38	A"	1243	1203	0.03
39	A"	1066	1031	0.71
40	A"	1038	1005	0.05
41	A"	871	843	0.05
42	A"	791	765	3.91
43	A"	748	724	2.71
44	A"	240	232	0.01
45	A"	232	225	0.09
46	A"	113	109	0.86
47	A"	65	62	0.58
48	A"	43	42	0.25

Unscaled Zero Point Vibrational Energy (zpe) 35275.2 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 34128.8 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/aug-cc-pVTZ

A	B	C
0.38588	0.03374	0.03195

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.375	2.291	0.000
H2	3.466	2.276	0.000
H3	2.045	2.839	0.882
H4	2.045	2.839	-0.882
C5	1.832	0.868	0.000
H6	2.172	0.326	-0.883
H7	2.172	0.326	0.883
S8	0.000	0.890	0.000
C9	-0.339	-0.910	0.000
H10	0.126	-1.352	-0.884
H11	0.126	-1.352	0.884
C12	-1.841	-1.175	0.000
H13	-2.290	-0.701	0.875
H14	-2.290	-0.701	-0.875
C15	-2.164	-2.669	0.000
H16	-1.752	-3.164	-0.882
H17	-1.752	-3.164	0.882
H18	-3.242	-2.836	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		1.0910	1.0902	1.0902	1.5232	2.1637	2.1637	2.7577	4.1964	4.3715	4.3715	5.4583	5.6111	5.6111	6.7237	6.8967	6.8967	7.6048
H2	1.0910		1.7652	1.7652	2.1575	2.5013	2.5013	3.7331	4.9626	5.0102	5.0102	6.3310	6.5396	6.5396	7.4938	7.5894	7.5894	8.4338
H3	1.0902	1.7652		1.7649	2.1701	3.0740	2.5163	2.9598	4.5293	4.9362	4.6095	5.6564	5.5968	5.8663	6.9882	7.3186	7.1028	7.8057
H4	1.0902	1.7652	1.7649		2.1701	2.5163	3.0740	2.9598	4.5293	4.6095	4.9362	5.6564	5.8663	5.5968	6.9882	7.1028	7.3186	7.8057
C5	1.5232	2.1575	2.1701	2.1701		1.0908	1.0908	1.8316	2.8055	2.9357	2.9357	4.2030	4.4965	4.4965	5.3365	5.4658	5.4658	6.2815
H6	2.1637	2.5013	3.0740	2.5163	1.0908		1.7663	2.4118	2.9348	2.6466	3.1821	4.3754	4.9055	4.5795	5.3440	5.2517	5.5403	6.3319
H7	2.1637	2.5013	2.5163	3.0740	1.0908	1.7663		2.4118	2.9348	3.1821	2.6466	4.3754	4.5795	4.9055	5.3440	5.5403	5.2517	6.3319
S8	2.7577	3.7331	2.9598	2.9598	1.8316	2.4118	2.4118		1.8311	2.4126	2.4126	2.7666	2.9226	2.9226	4.1651	4.5028	4.5028	4.9383
C9	4.1964	4.9626	4.5293	4.5293	2.8055	2.9348	2.9348	1.8311		1.0917	1.0917	1.5259	2.1493	2.1493	2.5353	2.8026	2.8026	3.4839
H10	4.3715	5.0102	4.9362	4.6095	2.9357	2.6466	3.1821	2.4126	1.0917		1.7673	2.1637	3.0588	2.5025	2.7857	2.6094	3.1504	3.7848
H11	4.3715	5.0102	4.6095	4.9362	2.9357	3.1821	2.6466	2.4126	1.0917	1.7673		2.1637	2.5025	3.0588	2.7857	3.1504	2.6094	3.7848
C12	5.4583	6.3310	5.6564	5.6564	4.2030	4.3754	4.3754	2.7666	1.5259	2.1637	2.1637		1.0923	1.0923	1.5283	2.1769	2.1769	2.1722
H13	5.6111	6.5396	5.5968	5.8663	4.4965	4.9055	4.5795	2.9226	2.1493	3.0588	2.5025	1.0923		1.7507	2.1579	3.0729	2.5211	2.4958
H14	5.6111	6.5396	5.8663	5.5968	4.4965	4.5795	4.9055	2.9226	2.1493	2.5025	3.0588	1.0923	1.7507		2.1579	2.5211	3.0729	2.4958
C15	6.7237	7.4938	6.9882	6.9882	5.3365	5.3440	5.3440	4.1651	2.5353	2.7857	2.7857	1.5283	2.1579	2.1579		1.0917	1.0917	1.0906
H16	6.8967	7.5894	7.3186	7.1028	5.4658	5.2517	5.5403	4.5028	2.8026	2.6094	3.1504	2.1769	3.0729	2.5211	1.0917		1.7633	1.7621
H17	6.8967	7.5894	7.1028	7.3186	5.4658	5.5403	5.2517	4.5028	2.8026	3.1504	2.6094	2.1769	2.5211	3.0729	1.0917	1.7633		1.7621
H18	7.6048	8.4338	7.8057	7.8057	6.2815	6.3319	6.3319	4.9383	3.4839	3.7848	3.7848	2.1722	2.4958	2.4958	1.0906	1.7621	1.7621

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	110.646	C1	C5	H7	110.646
C1	C5	S8	110.237	H2	C1	H3	108.052
H2	C1	H4	108.052	H2	C1	C5	110.138
H3	C1	H4	108.084	H3	C1	C5	111.198
H4	C1	C5	111.198	C5	S8	C9	99.987
H6	C5	H7	108.116	H6	C5	S8	108.562
H7	C5	S8	108.562	S8	C9	H10	108.613
S8	C9	H11	108.613	S8	C9	C12	110.672
C9	C12	H13	109.233	C9	C12	H14	109.233
C9	C12	C15	112.212	H10	C9	H11	108.071
H10	C9	C12	110.400	H11	C9	C12	110.400
C12	C15	H16	111.287	C12	C15	H17	111.287
C12	C15	H18	110.974	H13	C12	H14	106.524
H13	C12	C15	109.737	H14	C12	C15	109.737
H16	C15	H17	107.725	H16	C15	H18	107.698
H17	C15	H18	107.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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