CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-595.853425
Energy at 298.15K	-595.865901
Nuclear repulsion energy	315.026183

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3014	23.31
2	A	3164	3003	21.34
3	A	3148	2988	59.43
4	A	3093	2936	16.25
5	A	3092	2936	11.83
6	A	3085	2929	26.64
7	A	3076	2920	27.75
8	A	1534	1456	3.23
9	A	1532	1454	10.32
10	A	1523	1446	9.68
11	A	1515	1438	2.99
12	A	1439	1366	5.87
13	A	1435	1363	1.79
14	A	1313	1246	20.29
15	A	1305	1239	17.82
16	A	1199	1138	6.42
17	A	1111	1055	23.68
18	A	1066	1012	2.44
19	A	1009	958	3.28
20	A	920	874	0.83
21	A	717	680	0.48
22	A	630	598	2.12
23	A	462	439	1.75
24	A	362	344	0.09
25	A	284	269	0.93
26	A	235	223	0.39
27	A	120	114	0.08
28	A	3174	3013	2.16
29	A	3173	3013	37.90
30	A	3144	2985	2.24
31	A	3140	2981	4.25
32	A	3073	2917	17.15
33	A	1522	1445	7.71
34	A	1513	1436	1.56
35	A	1510	1433	1.56
36	A	1421	1349	8.44
37	A	1350	1281	0.51
38	A	1273	1208	0.12
39	A	1152	1094	1.07
40	A	1055	1002	0.15
41	A	966	917	0.00
42	A	935	887	1.58
43	A	800	759	4.49
44	A	318	302	1.81
45	A	249	236	0.04
46	A	198	188	0.13
47	A	50	48	1.49
48	A	12	12	0.56

Unscaled Zero Point Vibrational Energy (zpe) 35787.2 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 33972.8 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 B1B95/6-31G*

A	B	C
0.15768	0.05223	0.05094

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.655	0.921	0.000
C2	1.457	-0.016	0.000
C3	-1.383	-1.139	1.263
C4	-1.383	-1.139	-1.263
S5	-0.063	0.979	0.000
C6	-1.383	-0.289	0.000
H7	3.584	0.346	0.000
H8	-2.284	0.333	0.000
H9	-1.406	-0.517	2.159
H10	-1.406	-0.517	-2.159
H11	2.652	1.563	0.884
H12	2.652	1.563	-0.884
H13	1.482	-0.656	-0.885
H14	1.482	-0.656	0.885
H15	-2.258	-1.797	1.275
H16	-2.258	-1.797	-1.275
H17	-0.497	-1.777	1.311
H18	-0.497	-1.777	-1.311

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5203	4.7056	4.7056	2.7187	4.2154	1.0928	4.9734	4.8184	4.8184	1.0923	1.0923	2.1554	2.1554	5.7574	5.7574	4.3505	4.3505
C2	1.5203		3.3053	3.3053	1.8173	2.8536	2.1578	3.7574	3.6208	3.6208	2.1680	2.1680	1.0927	1.0927	4.3129	4.3129	2.9390	2.9390
C3	4.7056	3.3053		2.5255	2.7973	1.5221	5.3366	2.1387	1.0913	3.4780	4.8710	5.3095	3.6132	2.9301	1.0946	2.7640	1.0935	2.7961
C4	4.7056	3.3053	2.5255		2.7973	1.5221	5.3366	2.1387	3.4780	1.0913	5.3095	4.8710	2.9301	3.6132	2.7640	1.0946	2.7961	1.0935
S5	2.7187	1.8173	2.7973	2.7973		1.8308	3.7022	2.3126	2.9502	2.9502	2.9145	2.9145	2.4180	2.4180	3.7620	3.7620	3.0829	3.0829
C6	4.2154	2.8536	1.5221	1.5221	1.8308		5.0082	1.0950	2.1712	2.1712	4.5271	4.5271	3.0211	3.0211	2.1599	2.1599	2.1722	2.1722
H7	1.0928	2.1578	5.3366	5.3366	3.7022	5.0082		5.8683	5.5054	5.5054	1.7691	1.7691	2.4918	2.4918	6.3524	6.3524	4.7835	4.7835
H8	4.9734	3.7574	2.1387	2.1387	2.3126	1.0950	5.8683		2.4811	2.4811	5.1629	5.1629	3.9930	3.9930	2.4834	2.4834	3.0607	3.0607
H9	4.8184	3.6208	1.0913	3.4780	2.9502	2.1712	5.5054	2.4811		4.3182	4.7347	5.4818	4.1982	3.1595	1.7737	3.7629	1.7702	3.8022
H10	4.8184	3.6208	3.4780	1.0913	2.9502	2.1712	5.5054	2.4811	4.3182		5.4818	4.7347	3.1595	4.1982	3.7629	1.7737	3.8022	1.7702
H11	1.0923	2.1680	4.8710	5.3095	2.9145	4.5271	1.7691	5.1629	4.7347	5.4818		1.7676	3.0694	2.5086	5.9623	6.3291	4.6097	5.0876
H12	1.0923	2.1680	5.3095	4.8710	2.9145	4.5271	1.7691	5.1629	5.4818	4.7347	1.7676		2.5086	3.0694	6.3291	5.9623	5.0876	4.6097
H13	2.1554	1.0927	3.6132	2.9301	2.4180	3.0211	2.4918	3.9930	4.1982	3.1595	3.0694	2.5086		1.7698	4.4670	3.9294	3.1611	2.3134
H14	2.1554	1.0927	2.9301	3.6132	2.4180	3.0211	2.4918	3.9930	3.1595	4.1982	2.5086	3.0694	1.7698		3.9294	4.4670	2.3134	3.1611
H15	5.7574	4.3129	1.0946	2.7640	3.7620	2.1599	6.3524	2.4834	1.7737	3.7629	5.9623	6.3291	4.4670	3.9294		2.5505	1.7618	3.1292
H16	5.7574	4.3129	2.7640	1.0946	3.7620	2.1599	6.3524	2.4834	3.7629	1.7737	6.3291	5.9623	3.9294	4.4670	2.5505		3.1292	1.7618
H17	4.3505	2.9390	1.0935	2.7961	3.0829	2.1722	4.7835	3.0607	1.7702	3.8022	4.6097	5.0876	3.1611	2.3134	1.7618	3.1292		2.6222
H18	4.3505	2.9390	2.7961	1.0935	3.0829	2.1722	4.7835	3.0607	3.8022	1.7702	5.0876	4.6097	2.3134	3.1611	3.1292	1.7618	2.6222

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	108.766	C1	C2	H13	110.078
C1	C2	H14	110.078	C2	C1	H7	110.260
C2	C1	H11	111.104	C2	C1	H12	111.104
C2	S5	C6	102.928	C3	C6	C4	112.122
C3	C6	S5	112.761	C3	C6	H8	108.514
C4	C6	S5	112.761	C4	C6	H8	108.514
S5	C2	H13	109.875	S5	C2	H14	109.875
S5	C6	H8	101.470	C6	C3	H9	111.296
C6	C3	H15	110.193	C6	C3	H17	111.247
C6	C4	H10	111.296	C6	C4	H16	110.193
C6	C4	H18	111.247	H7	C1	H11	108.116
H7	C1	H12	108.116	H9	C3	H15	108.474
H9	C3	H17	108.242	H10	C4	H16	108.474
H10	C4	H18	108.242	H11	C1	H12	108.025
H13	C2	H14	108.162	H15	C3	H17	107.254
H16	C4	H18	107.254

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.503
2	C	-0.456
3	C	-0.481
4	C	-0.481
5	S	0.095
6	C	-0.301
7	H	0.170
8	H	0.195
9	H	0.182
10	H	0.182
11	H	0.182
12	H	0.182
13	H	0.188
14	H	0.188
15	H	0.165
16	H	0.165
17	H	0.163
18	H	0.163

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

	x	y	z	Total
	0.134	-1.701	0.000	1.707
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.322	0.563	0.000
y	0.563	-48.711	0.000
z	0.000	0.000	-47.560

Traceless
	x	y	z
x	5.813	0.563	0.000
y	0.563	-3.770	0.000
z	0.000	0.000	-2.043

Polar
3z²-r²	-4.086
x²-y²	6.389
xy	0.563
xz	0.000
yz	0.000

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

	x	y	z
x	12.294	1.215	0.000
y	1.215	9.985	0.000
z	0.000	0.000	9.085

<r²> (average value of r²) Å²

<r²>	263.624
(<r²>)^1/2	16.237

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

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