CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-595.881302
Energy at 298.15K	-595.893797
Nuclear repulsion energy	309.139175

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3034	3022	32.51
2	A	3016	3004	30.32
3	A	3006	2995	65.45
4	A	2969	2958	24.57
5	A	2961	2950	5.04
6	A	2959	2947	31.26
7	A	2952	2941	44.49
8	A	1474	1469	4.10
9	A	1471	1465	4.73
10	A	1467	1462	13.40
11	A	1454	1448	1.53
12	A	1384	1379	2.66
13	A	1379	1373	2.07
14	A	1260	1255	34.51
15	A	1256	1251	11.19
16	A	1146	1141	9.83
17	A	1065	1061	24.37
18	A	1020	1016	0.28
19	A	954	951	4.42
20	A	849	846	2.23
21	A	637	634	1.39
22	A	563	561	3.12
23	A	450	448	1.52
24	A	359	358	0.11
25	A	276	275	0.98
26	A	244	243	0.19
27	A	147	147	0.23
28	A	3032	3021	3.81
29	A	3031	3019	55.31
30	A	3006	2994	2.94
31	A	2999	2987	0.58
32	A	2946	2935	18.64
33	A	1460	1455	1.32
34	A	1458	1452	8.40
35	A	1451	1445	0.61
36	A	1366	1360	6.00
37	A	1300	1295	1.38
38	A	1236	1231	0.18
39	A	1086	1081	1.86
40	A	1017	1013	0.68
41	A	927	923	1.17
42	A	911	907	0.53
43	A	781	778	5.42
44	A	309	308	1.04
45	A	235	234	0.02
46	A	224	223	0.07
47	A	62	61	1.78
48	A	55	54	0.28

Unscaled Zero Point Vibrational Energy (zpe) 34319.8 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 34185.9 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 BLYP/6-311G**

A	B	C
0.15337	0.04976	0.04850

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.705	0.983	0.000
C2	1.510	0.014	0.000
C3	-1.411	-1.183	1.284
C4	-1.411	-1.183	-1.284
S5	-0.075	0.994	0.000
C6	-1.411	-0.329	0.000
H7	3.648	0.417	0.000
H8	-2.312	0.304	0.000
H9	-1.453	-0.552	2.181
H10	-1.453	-0.552	-2.181
H11	2.696	1.629	0.890
H12	2.696	1.629	-0.890
H13	1.537	-0.625	-0.892
H14	1.537	-0.625	0.892
H15	-2.284	-1.854	1.291
H16	-2.284	-1.854	-1.291
H17	-0.513	-1.815	1.349
H18	-0.513	-1.815	-1.349

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5384	4.8247	4.8247	2.7800	4.3197	1.1003	5.0624	4.9397	4.9397	1.0990	1.0990	2.1788	2.1788	5.8832	5.8832	4.4722	4.4722
C2	1.5384		3.4075	3.4075	1.8631	2.9407	2.1757	3.8326	3.7223	3.7223	2.1920	2.1920	1.0981	1.0981	4.4222	4.4222	3.0423	3.0423
C3	4.8247	3.4075		2.5671	2.8581	1.5416	5.4587	2.1609	1.0977	3.5218	4.9927	5.4309	3.7060	3.0256	1.1020	2.8004	1.0998	2.8519
C4	4.8247	3.4075	2.5671		2.8581	1.5416	5.4587	2.1609	3.5218	1.0977	5.4309	4.9927	3.0256	3.7060	2.8004	1.1020	2.8519	1.0998
S5	2.7800	1.8631	2.8581	2.8581		1.8797	3.7676	2.3406	3.0075	3.0075	2.9793	2.9793	2.4530	2.4530	3.8286	3.8286	3.1459	3.1459
C6	4.3197	2.9407	1.5416	1.5416	1.8797		5.1134	1.1011	2.1928	2.1928	4.6359	4.6359	3.0942	3.0942	2.1808	2.1808	2.1981	2.1981
H7	1.1003	2.1757	5.4587	5.4587	3.7676	5.1134		5.9608	5.6315	5.6315	1.7792	1.7792	2.5174	2.5174	6.4822	6.4822	4.9102	4.9102
H8	5.0624	3.8326	2.1609	2.1609	2.3406	1.1011	5.9608		2.4955	2.4955	5.2563	5.2563	4.0588	4.0588	2.5148	2.5148	3.0891	3.0891
H9	4.9397	3.7223	1.0977	3.5218	3.0075	2.1928	5.6315	2.4955		4.3621	4.8620	5.6037	4.2883	3.2569	1.7830	3.8001	1.7805	3.8646
H10	4.9397	3.7223	3.5218	1.0977	3.0075	2.1928	5.6315	2.4955	4.3621		5.6037	4.8620	3.2569	4.2883	3.8001	1.7830	3.8646	1.7805
H11	1.0990	2.1920	4.9927	5.4309	2.9793	4.6359	1.7792	5.2563	4.8620	5.6037		1.7793	3.0981	2.5346	6.0910	6.4571	4.7292	5.2119
H12	1.0990	2.1920	5.4309	4.9927	2.9793	4.6359	1.7792	5.2563	5.6037	4.8620	1.7793		2.5346	3.0981	6.4571	6.0910	5.2119	4.7292
H13	2.1788	1.0981	3.7060	3.0256	2.4530	3.0942	2.5174	4.0588	4.2883	3.2569	3.0981	2.5346		1.7840	4.5696	4.0342	3.2614	2.4136
H14	2.1788	1.0981	3.0256	3.7060	2.4530	3.0942	2.5174	4.0588	3.2569	4.2883	2.5346	3.0981	1.7840		4.0342	4.5696	2.4136	3.2614
H15	5.8832	4.4222	1.1020	2.8004	3.8286	2.1808	6.4822	2.5148	1.7830	3.8001	6.0910	6.4571	4.5696	4.0342		2.5818	1.7731	3.1792
H16	5.8832	4.4222	2.8004	1.1020	3.8286	2.1808	6.4822	2.5148	3.8001	1.7830	6.4571	6.0910	4.0342	4.5696	2.5818		3.1792	1.7731
H17	4.4722	3.0423	1.0998	2.8519	3.1459	2.1981	4.9102	3.0891	1.7805	3.8646	4.7292	5.2119	3.2614	2.4136	1.7731	3.1792		2.6971
H18	4.4722	3.0423	2.8519	1.0998	3.1459	2.1981	4.9102	3.0891	3.8646	1.7805	5.2119	4.7292	2.4136	3.2614	3.1792	1.7731	2.6971

picture of Propane, 2-(ethylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S5	109.255	C1	C2	H13	110.342
C1	C2	H14	110.342	C2	C1	H7	109.970
C2	C1	H11	111.334	C2	C1	H12	111.334
C2	S5	C6	103.566	C3	C6	C4	112.738
C3	C6	S5	112.939	C3	C6	H8	108.561
C4	C6	S5	112.939	C4	C6	H8	108.561
S5	C2	H13	109.118	S5	C2	H14	109.118
S5	C6	H8	100.193	C6	C3	H9	111.262
C6	C3	H15	110.058	C6	C3	H17	111.552
C6	C4	H10	111.262	C6	C4	H16	110.058
C6	C4	H18	111.552	H7	C1	H11	107.991
H7	C1	H12	107.991	H9	C3	H15	108.311
H9	C3	H17	108.238	H10	C4	H16	108.311
H10	C4	H18	108.238	H11	C1	H12	108.093
H13	C2	H14	108.640	H15	C3	H17	107.276
H16	C4	H18	107.276

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.299
2	C	-0.347
3	C	-0.240
4	C	-0.240
5	S	0.057
6	C	-0.351
7	H	0.107
8	H	0.149
9	H	0.123
10	H	0.123
11	H	0.120
12	H	0.120
13	H	0.138
14	H	0.138
15	H	0.101
16	H	0.101
17	H	0.100
18	H	0.100

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

	x	y	z	Total
	0.163	-1.716	0.000	1.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.922	0.694	0.000
y	0.694	-50.530	0.000
z	0.000	0.000	-49.417

Traceless
	x	y	z
x	6.051	0.694	0.000
y	0.694	-3.860	0.000
z	0.000	0.000	-2.191

Polar
3z²-r²	-4.382
x²-y²	6.608
xy	0.694
xz	0.000
yz	0.000

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

	x	y	z
x	14.225	1.574	0.000
y	1.574	11.797	0.000
z	0.000	0.000	10.432

<r²> (average value of r²) Å²

<r²>	275.439
(<r²>)^1/2	16.596

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)

using model chemistry: BLYP/6-311G**

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 (Propane, 2-(ethylthio)-)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)