CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-593.946598
Energy at 298.15K	-593.959734
HF Energy	-593.946598
Nuclear repulsion energy	314.465025

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	2931	50.64
2	A'	3223	2915	48.86
3	A'	3217	2910	71.29
4	A'	3193	2888	14.20
5	A'	3178	2875	2.90
6	A'	3163	2861	41.84
7	A'	3160	2859	44.64
8	A'	1626	1470	5.38
9	A'	1620	1465	1.27
10	A'	1618	1464	12.46
11	A'	1611	1457	1.11
12	A'	1545	1397	2.16
13	A'	1535	1389	0.91
14	A'	1420	1284	33.73
15	A'	1418	1282	12.63
16	A'	1287	1164	7.11
17	A'	1188	1075	17.59
18	A'	1134	1026	0.15
19	A'	1052	952	2.45
20	A'	956	865	1.30
21	A'	753	681	2.07
22	A'	661	598	2.81
23	A'	499	451	1.12
24	A'	396	358	0.11
25	A'	309	279	0.80
26	A'	270	244	0.03
27	A'	170	153	0.26
28	A"	3248	2938	29.55
29	A"	3235	2927	38.65
30	A"	3221	2914	0.69
31	A"	3205	2900	0.86
32	A"	3154	2853	20.29
33	A"	1611	1457	0.61
34	A"	1608	1455	8.16
35	A"	1602	1450	0.80
36	A"	1527	1381	5.29
37	A"	1454	1315	0.35
38	A"	1377	1246	0.00
39	A"	1205	1090	1.06
40	A"	1131	1023	0.06
41	A"	1029	931	0.09
42	A"	1005	909	0.51
43	A"	850	769	2.09
44	A"	346	313	1.42
45	A"	256	232	0.08
46	A"	246	222	0.01
47	A"	75	68	1.47
48	A"	45	40	0.85

Unscaled Zero Point Vibrational Energy (zpe) 37433.3 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 33862.2 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/daug-cc-pVTZ

A	B	C
0.15984	0.05144	0.04993

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.099	2.836	0.000
C2	0.547	1.380	0.000
C3	0.547	-1.731	1.266
C4	0.547	-1.731	-1.266
S5	-0.915	0.301	0.000
C6	-0.236	-1.397	0.000
H7	0.964	3.489	0.000
H8	-1.146	-1.987	0.000
H9	-0.035	-1.520	2.153
H10	-0.035	-1.520	-2.153
H11	-0.494	3.062	0.877
H12	-0.494	3.062	-0.877
H13	1.146	1.178	-0.876
H14	1.146	1.178	0.876
H15	0.810	-2.784	1.271
H16	0.810	-2.784	-1.271
H17	1.470	-1.166	1.323
H18	1.470	-1.166	-1.323

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5237	4.7607	4.7607	2.7311	4.2468	1.0838	4.9812	4.8614	4.8614	1.0828	1.0828	2.1483	2.1483	5.8059	5.8059	4.4330	4.4330
C2	1.5237		3.3587	3.3587	1.8177	2.8856	2.1502	3.7685	3.6586	3.6586	2.1642	2.1642	1.0807	1.0807	4.3616	4.3616	3.0143	3.0143
C3	4.7607	3.3587		2.5314	2.8053	1.5257	5.3879	2.1293	1.0816	3.4739	4.9206	5.3527	3.6618	2.9952	1.0852	2.7589	1.0834	2.8054
C4	4.7607	3.3587	2.5314		2.8053	1.5257	5.3879	2.1293	3.4739	1.0816	5.3527	4.9206	2.9952	3.6618	2.7589	1.0852	2.8054	1.0834
S5	2.7311	1.8177	2.8053	2.8053		1.8286	3.7014	2.2991	2.9539	2.9539	2.9278	2.9278	2.4057	2.4057	3.7559	3.7559	3.0973	3.0973
C6	4.2468	2.8856	1.5257	1.5257	1.8286		5.0319	1.0837	2.1655	2.1655	4.5521	4.5521	3.0512	3.0512	2.1525	2.1525	2.1715	2.1715
H7	1.0838	2.1502	5.3879	5.3879	3.7014	5.0319		5.8686	5.5435	5.5435	1.7547	1.7547	2.4789	2.4789	6.4027	6.4027	4.8665	4.8665
H8	4.9812	3.7685	2.1293	2.1293	2.2991	1.0837	5.8686		2.4668	2.4668	5.1658	5.1658	4.0044	4.0044	2.4647	2.4647	3.0439	3.0439
H9	4.8614	3.6586	1.0816	3.4739	2.9539	2.1655	5.5435	2.4668		4.3051	4.7790	5.5127	4.2249	3.2099	1.7572	3.7456	1.7548	3.8037
H10	4.8614	3.6586	3.4739	1.0816	2.9539	2.1655	5.5435	2.4668	4.3051		5.5127	4.7790	3.2099	4.2249	3.7456	1.7572	3.8037	1.7548
H11	1.0828	2.1642	4.9206	5.3527	2.9278	4.5521	1.7547	5.1658	4.7790	5.5127		1.7539	3.0524	2.4986	6.0029	6.3634	4.6840	5.1556
H12	1.0828	2.1642	5.3527	4.9206	2.9278	4.5521	1.7547	5.1658	5.5127	4.7790	1.7539		2.4986	3.0524	6.3634	6.0029	5.1556	4.6840
H13	2.1483	1.0807	3.6618	2.9952	2.4057	3.0512	2.4789	4.0044	4.2249	3.2099	3.0524	2.4986		1.7528	4.5188	3.9955	3.2305	2.4082
H14	2.1483	1.0807	2.9952	3.6618	2.4057	3.0512	2.4789	4.0044	3.2099	4.2249	2.4986	3.0524	1.7528		3.9955	4.5188	2.4082	3.2305
H15	5.8059	4.3616	1.0852	2.7589	3.7559	2.1525	6.4027	2.4647	1.7572	3.7456	6.0029	6.3634	4.5188	3.9955		2.5416	1.7479	3.1271
H16	5.8059	4.3616	2.7589	1.0852	3.7559	2.1525	6.4027	2.4647	3.7456	1.7572	6.3634	6.0029	3.9955	4.5188	2.5416		3.1271	1.7479
H17	4.4330	3.0143	1.0834	2.8054	3.0973	2.1715	4.8665	3.0439	1.7548	3.8037	4.6840	5.1556	3.2305	2.4082	1.7479	3.1271		2.6454
H18	4.4330	3.0143	2.8054	1.0834	3.0973	2.1715	4.8665	3.0439	3.8037	1.7548	5.1556	4.6840	2.4082	3.2305	3.1271	1.7479	2.6454

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	109.329	C1	C2	H13	109.992
C1	C2	H14	109.992	C2	C1	H7	109.954
C2	C1	H11	111.133	C2	C1	H12	111.133
C2	S5	C6	104.631	C3	C6	C4	112.112
C3	C6	S5	113.201	C3	C6	H8	108.175
C4	C6	S5	113.201	C4	C6	H8	108.175
S5	C2	H13	109.564	S5	C2	H14	109.564
S5	C6	H8	101.166	C6	C3	H9	111.166
C6	C3	H15	109.910	C6	C3	H17	111.542
C6	C4	H10	111.166	C6	C4	H16	109.910
C6	C4	H18	111.542	H7	C1	H11	108.173
H7	C1	H12	108.173	H9	C3	H15	108.381
H9	C3	H17	108.293	H10	C4	H16	108.381
H10	C4	H18	108.293	H11	C1	H12	108.170
H13	C2	H14	108.383	H15	C3	H17	107.419
H16	C4	H18	107.419

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.774
2	C	-0.801
3	C	-1.540
4	C	-1.540
5	S	-0.832
6	C	0.656
7	H	0.443
8	H	0.542
9	H	0.412
10	H	0.412
11	H	0.417
12	H	0.417
13	H	0.312
14	H	0.312
15	H	0.396
16	H	0.396
17	H	0.387
18	H	0.387

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

	x	y	z	Total
	1.725	-0.537	0.000	1.807
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.544	2.000	0.000
y	2.000	-43.935	0.000
z	0.000	0.000	-48.750

Traceless
	x	y	z
x	-3.202	2.000	0.000
y	2.000	5.212	0.000
z	0.000	0.000	-2.010

Polar
3z²-r²	-4.020
x²-y²	-5.610
xy	2.000
xz	0.000
yz	0.000

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

	x	y	z
x	10.958	-0.180	0.000
y	-0.180	14.243	0.000
z	0.000	0.000	10.870

<r²> (average value of r²) Å²

<r²>	267.406
(<r²>)^1/2	16.353

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

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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