CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-595.957064
Energy at 298.15K	-595.969555
Nuclear repulsion energy	316.242025

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 B1B95/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3011	24.35
2	A	3134	3000	21.56
3	A	3119	2986	57.40
4	A	3071	2940	14.56
5	A	3070	2938	12.35
6	A	3061	2930	28.21
7	A	3053	2922	31.68
8	A	1504	1439	3.78
9	A	1502	1438	6.81
10	A	1493	1429	11.85
11	A	1485	1421	1.92
12	A	1410	1350	6.62
13	A	1407	1347	1.27
14	A	1291	1235	17.84
15	A	1277	1222	13.36
16	A	1186	1135	6.89
17	A	1096	1049	18.75
18	A	1050	1005	2.50
19	A	996	954	3.21
20	A	911	872	0.82
21	A	713	682	0.33
22	A	628	601	1.39
23	A	456	436	1.52
24	A	355	340	0.06
25	A	279	267	0.74
26	A	231	221	0.28
27	A	123	118	0.12
28	A	3145	3010	1.11
29	A	3143	3008	40.77
30	A	3116	2982	2.25
31	A	3112	2979	1.35
32	A	3050	2919	18.55
33	A	1491	1427	7.64
34	A	1484	1420	1.73
35	A	1479	1416	2.00
36	A	1393	1333	9.63
37	A	1334	1277	0.43
38	A	1255	1201	0.06
39	A	1141	1092	1.12
40	A	1033	989	0.09
41	A	956	915	0.11
42	A	924	884	1.02
43	A	788	754	3.09
44	A	313	299	1.71
45	A	235	225	0.06
46	A	200	191	0.04
47	A	50	47	0.74
48	A	23	22	1.02

Unscaled Zero Point Vibrational Energy (zpe) 35353.4 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 33836.8 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 B1B95/cc-pVTZ

A	B	C
0.15888	0.05265	0.05132

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.645	0.916	0.000
C2	1.453	-0.020	0.000
C3	-1.380	-1.133	1.259
C4	-1.380	-1.133	-1.259
S5	-0.061	0.974	0.000
C6	-1.380	-0.287	0.000
H7	3.573	0.348	0.000
H8	-2.272	0.340	0.000
H9	-1.415	-0.512	2.151
H10	-1.415	-0.512	-2.151
H11	2.639	1.556	0.880
H12	2.639	1.556	-0.880
H13	1.471	-0.656	-0.882
H14	1.471	-0.656	0.882
H15	-2.242	-1.800	1.266
H16	-2.242	-1.800	-1.266
H17	-0.488	-1.756	1.313
H18	-0.488	-1.756	-1.313

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5157	4.6883	4.6883	2.7069	4.2004	1.0884	4.9500	4.8112	4.8112	1.0879	1.0879	2.1510	2.1510	5.7324	5.7324	4.3221	4.3221
C2	1.5157		3.2934	3.2934	1.8109	2.8447	2.1525	3.7415	3.6181	3.6181	2.1596	2.1596	1.0877	1.0877	4.2920	4.2920	2.9165	2.9165
C3	4.6883	3.2934		2.5188	2.7861	1.5172	5.3209	2.1336	1.0866	3.4663	4.8499	5.2871	3.5972	2.9149	1.0902	2.7509	1.0889	2.7931
C4	4.6883	3.2934	2.5188		2.7861	1.5172	5.3209	2.1336	3.4663	1.0866	5.2871	4.8499	2.9149	3.5972	2.7509	1.0902	2.7931	1.0889
S5	2.7069	1.8109	2.7861	2.7861		1.8240	3.6883	2.2992	2.9439	2.9439	2.8990	2.8990	2.4049	2.4049	3.7486	3.7486	3.0593	3.0593
C6	4.2004	2.8447	1.5172	1.5172	1.8240		4.9936	1.0904	2.1628	2.1628	4.5075	4.5075	3.0068	3.0068	2.1533	2.1533	2.1628	2.1628
H7	1.0884	2.1525	5.3209	5.3209	3.6883	4.9936		5.8450	5.5000	5.5000	1.7624	1.7624	2.4912	2.4912	6.3273	6.3273	4.7592	4.7592
H8	4.9500	3.7415	2.1336	2.1336	2.2992	1.0904	5.8450		2.4671	2.4671	5.1345	5.1345	3.9723	3.9723	2.4871	2.4871	3.0496	3.0496
H9	4.8112	3.6181	1.0866	3.4663	2.9439	2.1628	5.5000	2.4671		4.3014	4.7250	5.4676	4.1890	3.1559	1.7675	3.7440	1.7627	3.7954
H10	4.8112	3.6181	3.4663	1.0866	2.9439	2.1628	5.5000	2.4671	4.3014		5.4676	4.7250	3.1559	4.1890	3.7440	1.7675	3.7954	1.7627
H11	1.0879	2.1596	4.8499	5.2871	2.8990	4.5075	1.7624	5.1345	4.7250	5.4676		1.7596	3.0594	2.5012	5.9357	6.2999	4.5755	5.0554
H12	1.0879	2.1596	5.2871	4.8499	2.8990	4.5075	1.7624	5.1345	5.4676	4.7250	1.7596		2.5012	3.0594	6.2999	5.9357	5.0554	4.5755
H13	2.1510	1.0877	3.5972	2.9149	2.4049	3.0068	2.4912	3.9723	4.1890	3.1559	3.0594	2.5012		1.7641	4.4396	3.9042	3.1415	2.2881
H14	2.1510	1.0877	2.9149	3.5972	2.4049	3.0068	2.4912	3.9723	3.1559	4.1890	2.5012	3.0594	1.7641		3.9042	4.4396	2.2881	3.1415
H15	5.7324	4.2920	1.0902	2.7509	3.7486	2.1533	6.3273	2.4871	1.7675	3.7440	5.9357	6.2999	4.4396	3.9042		2.5325	1.7547	3.1194
H16	5.7324	4.2920	2.7509	1.0902	3.7486	2.1533	6.3273	2.4871	3.7440	1.7675	6.2999	5.9357	3.9042	4.4396	2.5325		3.1194	1.7547
H17	4.3221	2.9165	1.0889	2.7931	3.0593	2.1628	4.7592	3.0496	1.7627	3.7954	4.5755	5.0554	3.1415	2.2881	1.7547	3.1194		2.6266
H18	4.3221	2.9165	2.7931	1.0889	3.0593	2.1628	4.7592	3.0496	3.7954	1.7627	5.0554	4.5755	2.2881	3.1415	3.1194	1.7547	2.6266

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	108.597	C1	C2	H13	110.346
C1	C2	H14	110.346	C2	C1	H7	110.431
C2	C1	H11	111.024	C2	C1	H12	111.024
C2	S5	C6	102.998	C3	C6	C4	112.217
C3	C6	S5	112.670	C3	C6	H8	108.708
C4	C6	S5	112.670	C4	C6	H8	108.708
S5	C2	H13	109.586	S5	C2	H14	109.586
S5	C6	H8	101.161	C6	C3	H9	111.249
C6	C3	H15	110.270	C6	C3	H17	111.110
C6	C4	H10	111.249	C6	C4	H16	110.270
C6	C4	H18	111.110	H7	C1	H11	108.156
H7	C1	H12	108.156	H9	C3	H15	108.578
H9	C3	H17	108.234	H10	C4	H16	108.578
H10	C4	H18	108.234	H11	C1	H12	107.936
H13	C2	H14	108.370	H15	C3	H17	107.270
H16	C4	H18	107.270

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.362
2	C	-0.226
3	C	-0.363
4	C	-0.363
5	S	-0.100
6	C	-0.103
7	H	0.118
8	H	0.134
9	H	0.136
10	H	0.136
11	H	0.125
12	H	0.125
13	H	0.132
14	H	0.132
15	H	0.119
16	H	0.119
17	H	0.121
18	H	0.121

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

	x	y	z	Total
	0.102	-1.586	0.000	1.589
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.050	0.431	0.000
y	0.431	-49.206	0.000
z	0.000	0.000	-48.066

Traceless
	x	y	z
x	5.586	0.431	0.000
y	0.431	-3.648	0.000
z	0.000	0.000	-1.938

Polar
3z²-r²	-3.876
x²-y²	6.156
xy	0.431
xz	0.000
yz	0.000

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

	x	y	z
x	13.946	1.412	0.000
y	1.412	11.486	0.000
z	0.000	0.000	10.555

<r²> (average value of r²) Å²

<r²>	262.146
(<r²>)^1/2	16.191

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

using model chemistry: B1B95/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: B1B95/cc-pVTZ

States and conformations

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