CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-593.725799
Energy at 298.15K	-593.738885
Nuclear repulsion energy	309.988575

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	2968	44.78
2	A	3267	2950	49.42
3	A	3261	2945	57.42
4	A	3249	2934	4.97
5	A	3238	2923	3.37
6	A	3195	2885	38.29
7	A	3190	2881	49.67
8	A	1664	1502	9.23
9	A	1660	1498	12.14
10	A	1658	1497	8.37
11	A	1648	1488	2.30
12	A	1589	1435	5.47
13	A	1584	1430	4.39
14	A	1444	1303	32.65
15	A	1425	1287	29.45
16	A	1315	1188	11.79
17	A	1215	1097	30.71
18	A	1171	1057	0.49
19	A	1074	970	5.67
20	A	964	871	3.19
21	A	705	636	7.72
22	A	626	565	7.58
23	A	496	448	1.96
24	A	402	363	0.40
25	A	308	278	1.49
26	A	266	240	0.03
27	A	162	146	0.28
28	A	3316	2994	29.06
29	A	3282	2963	29.13
30	A	3276	2958	6.41
31	A	3247	2932	1.09
32	A	3184	2875	20.00
33	A	1652	1491	4.65
34	A	1650	1489	6.58
35	A	1644	1484	0.66
36	A	1572	1419	11.34
37	A	1486	1342	0.42
38	A	1406	1269	0.07
39	A	1234	1114	2.37
40	A	1157	1045	0.03
41	A	1062	958	0.09
42	A	1044	943	1.54
43	A	878	793	4.43
44	A	341	308	1.81
45	A	251	227	0.05
46	A	244	220	0.04
47	A	69	63	2.10
48	A	37	34	0.91

Unscaled Zero Point Vibrational Energy (zpe) 38047.3 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 34352.9 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 HF/6-31G

A	B	C
0.15492	0.04963	0.04860

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.773	0.767	0.000
C2	1.523	-0.106	0.000
C3	-1.496	-1.069	1.270
C4	-1.496	-1.069	-1.270
S5	0.000	1.000	0.000
C6	-1.452	-0.224	0.000
H7	3.661	0.144	0.000
H8	-2.292	0.459	0.000
H9	-1.475	-0.449	2.156
H10	-1.475	-0.449	-2.156
H11	2.808	1.402	0.877
H12	2.808	1.402	-0.877
H13	1.494	-0.732	-0.879
H14	1.494	-0.732	0.879
H15	-2.408	-1.659	1.288
H16	-2.408	-1.659	-1.288
H17	-0.661	-1.759	1.318
H18	-0.661	-1.759	-1.318

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5248	4.8179	4.8179	2.7831	4.3403	1.0847	5.0750	4.9171	4.9171	1.0827	1.0827	2.1582	2.1582	5.8643	5.8643	4.4627	4.4627
C2	1.5248		3.4142	3.4142	1.8826	2.9780	2.1520	3.8573	3.7092	3.7092	2.1658	2.1658	1.0793	1.0793	4.4188	4.4188	3.0402	3.0402
C3	4.8179	3.4142		2.5397	2.8517	1.5263	5.4476	2.1406	1.0819	3.4814	4.9780	5.4068	3.6969	3.0337	1.0860	2.7790	1.0839	2.8056
C4	4.8179	3.4142	2.5397		2.8517	1.5263	5.4476	2.1406	3.4814	1.0819	5.4068	4.9780	3.0337	3.6969	2.7790	1.0860	2.8056	1.0839
S5	2.7831	1.8826	2.8517	2.8517		1.8990	3.7598	2.3552	2.9871	2.9871	2.9685	2.9685	2.4500	2.4500	3.8115	3.8115	3.1285	3.1285
C6	4.3403	2.9780	1.5263	1.5263	1.8990		5.1264	1.0822	2.1675	2.1675	4.6429	4.6429	3.1159	3.1159	2.1525	2.1525	2.1730	2.1730
H7	1.0847	2.1520	5.4476	5.4476	3.7598	5.1264		5.9615	5.6018	5.6018	1.7549	1.7549	2.4973	2.4973	6.4605	6.4605	4.9029	4.9029
H8	5.0750	3.8573	2.1406	2.1406	2.3552	1.0822	5.9615		2.4774	2.4774	5.2598	5.2598	4.0648	4.0648	2.4817	2.4817	3.0525	3.0525
H9	4.9171	3.7092	1.0819	3.4814	2.9871	2.1675	5.6018	2.4774		4.3114	4.8378	5.5645	4.2548	3.2444	1.7568	3.7676	1.7553	3.8013
H10	4.9171	3.7092	3.4814	1.0819	2.9871	2.1675	5.6018	2.4774	4.3114		5.5645	4.8378	3.2444	4.2548	3.7676	1.7568	3.8013	1.7553
H11	1.0827	2.1658	4.9780	5.4068	2.9685	4.6429	1.7549	5.2598	4.8378	5.5645		1.7534	3.0595	2.5058	6.0611	6.4229	4.7135	5.1807
H12	1.0827	2.1658	5.4068	4.9780	2.9685	4.6429	1.7549	5.2598	5.5645	4.8378	1.7534		2.5058	3.0595	6.4229	6.0611	5.1807	4.7135
H13	2.1582	1.0793	3.6969	3.0337	2.4500	3.1159	2.4973	4.0648	4.2548	3.2444	3.0595	2.5058		1.7575	4.5580	4.0307	3.2442	2.4271
H14	2.1582	1.0793	3.0337	3.6969	2.4500	3.1159	2.4973	4.0648	3.2444	4.2548	2.5058	3.0595	1.7575		4.0307	4.5580	2.4271	3.2442
H15	5.8643	4.4188	1.0860	2.7790	3.8115	2.1525	6.4605	2.4817	1.7568	3.7676	6.0611	6.4229	4.5580	4.0307		2.5766	1.7497	3.1393
H16	5.8643	4.4188	2.7790	1.0860	3.8115	2.1525	6.4605	2.4817	3.7676	1.7568	6.4229	6.0611	4.0307	4.5580	2.5766		3.1393	1.7497
H17	4.4627	3.0402	1.0839	2.8056	3.1285	2.1730	4.9029	3.0525	1.7553	3.8013	4.7135	5.1807	3.2442	2.4271	1.7497	3.1393		2.6369
H18	4.4627	3.0402	2.8056	1.0839	3.1285	2.1730	4.9029	3.0525	3.8013	1.7553	5.1807	4.7135	2.4271	3.2442	3.1393	1.7497	2.6369

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	109.082	C1	C2	H13	110.784
C1	C2	H14	110.784	C2	C1	H7	109.968
C2	C1	H11	111.190	C2	C1	H12	111.190
C2	S5	C6	103.906	C3	C6	C4	112.597
C3	C6	S5	112.264	C3	C6	H8	109.102
C4	C6	S5	112.264	C4	C6	H8	109.102
S5	C2	H13	108.561	S5	C2	H14	108.561
S5	C6	H8	100.793	C6	C3	H9	111.270
C6	C3	H15	109.816	C6	C3	H17	111.584
C6	C4	H10	111.270	C6	C4	H16	109.816
C6	C4	H18	111.584	H7	C1	H11	108.126
H7	C1	H12	108.126	H9	C3	H15	108.268
H9	C3	H17	108.288	H10	C4	H16	108.268
H10	C4	H18	108.288	H11	C1	H12	108.131
H13	C2	H14	109.013	H15	C3	H17	107.480
H16	C4	H18	107.480

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.454	-0.115
2	C	-0.538	0.238
3	C	-0.432	-0.253
4	C	-0.432	-0.253
5	S	0.206	-0.505
6	C	-0.422	0.385
7	H	0.162	0.006
8	H	0.204	0.036
9	H	0.177	0.059
10	H	0.177	0.059
11	H	0.174	0.058
12	H	0.174	0.058
13	H	0.189	-0.006
14	H	0.189	-0.006
15	H	0.159	0.044
16	H	0.159	0.044
17	H	0.155	0.075
18	H	0.155	0.075

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

	x	y	z	Total
	0.007	-2.196	0.000	2.196
CHELPG	0.003	-2.111	0.000	2.111
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.089	0.370	0.000
y	0.370	-50.998	0.000
z	0.000	0.000	-48.816

Traceless
	x	y	z
x	6.818	0.370	0.000
y	0.370	-5.046	0.000
z	0.000	0.000	-1.772

Polar
3z²-r²	-3.544
x²-y²	7.909
xy	0.370
xz	0.000
yz	0.000

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

	x	y	z
x	12.626	0.986	0.000
y	0.986	9.624	0.000
z	0.000	0.000	8.514

<r²> (average value of r²) Å²

<r²>	274.509
(<r²>)^1/2	16.568

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

using model chemistry: HF/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 (Propane, 2-(ethylthio)-)

using model chemistry: HF/6-31G

States and conformations

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