CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-593.722594
Energy at 298.15K	-593.735159
Nuclear repulsion energy	293.618193

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3070	3.15
2	A'	3081	3018	26.01
3	A'	3003	2942	18.20
4	A'	2984	2924	49.88
5	A'	2981	2920	28.16
6	A'	2971	2910	14.66
7	A'	2958	2898	7.57
8	A'	1493	1463	13.63
9	A'	1479	1449	3.20
10	A'	1472	1442	0.41
11	A'	1464	1434	2.62
12	A'	1457	1427	20.42
13	A'	1401	1373	8.90
14	A'	1363	1335	6.94
15	A'	1347	1319	0.17
16	A'	1311	1284	11.91
17	A'	1234	1209	9.94
18	A'	1131	1108	6.29
19	A'	1109	1087	1.03
20	A'	1069	1047	2.18
21	A'	976	957	15.16
22	A'	912	893	3.47
23	A'	745	730	3.45
24	A'	699	684	1.82
25	A'	417	408	0.57
26	A'	312	306	1.03
27	A'	222	217	0.00
28	A'	109	107	1.53
29	A"	3105	3042	9.72
30	A"	3067	3005	42.14
31	A"	3050	2988	30.65
32	A"	3020	2959	8.11
33	A"	2995	2934	2.94
34	A"	1480	1450	13.56
35	A"	1450	1421	19.54
36	A"	1296	1269	0.34
37	A"	1278	1252	0.21
38	A"	1213	1188	0.42
39	A"	1059	1037	0.57
40	A"	968	948	9.99
41	A"	920	901	1.57
42	A"	798	782	0.04
43	A"	750	734	9.41
44	A"	251	246	0.01
45	A"	158	155	0.61
46	A"	128	126	0.01
47	A"	92	90	0.94
48	A"	54	53	0.85

Unscaled Zero Point Vibrational Energy (zpe) 34981.1 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 34271.0 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 LSDA/6-31G

A	B	C
0.35188	0.03157	0.02979

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

Geometric Data calculated at LSDA/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.956	-1.942	0.000
C2	-2.230	-0.611	0.000
C3	2.369	2.061	0.000
S4	1.849	0.278	0.000
C5	0.000	0.552	0.000
C6	-0.719	-0.776	0.000
H7	3.469	2.077	0.000
H8	-4.052	-1.815	0.000
H9	-2.686	-2.539	0.891
H10	-2.686	-2.539	-0.891
H11	-2.531	-0.014	0.886
H12	-2.531	-0.014	-0.886
H13	1.998	2.572	0.903
H14	1.998	2.572	-0.903
H15	-0.411	-1.367	-0.887
H16	-0.411	-1.367	0.887
H17	-0.263	1.144	-0.897
H18	-0.263	1.144	0.897

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5161	6.6615	5.2929	3.8672	2.5226	7.5782	1.1035	1.1058	1.1058	2.1636	2.1636	6.7630	6.7630	2.7559	2.7559	4.1929	4.1929
C2	1.5161		5.3187	4.1747	2.5149	1.5202	6.3009	2.1838	2.1724	2.1724	1.1096	1.1096	5.3691	5.3691	2.1603	2.1603	2.7847	2.7847
C3	6.6615	5.3187		1.8571	2.8088	4.1931	1.0999	7.4999	6.8925	6.8925	5.3946	5.3946	1.1020	1.1020	4.5013	4.5013	2.9277	2.9277
S4	5.2929	4.1747	1.8571		1.8691	2.7757	2.4209	6.2611	5.4126	5.4126	4.4783	4.4783	2.4702	2.4702	2.9323	2.9323	2.4525	2.4525
C5	3.8672	2.5149	2.8088	1.8691		1.5098	3.7894	4.6924	4.1906	4.1906	2.7407	2.7407	2.9819	2.9819	2.1529	2.1529	1.1067	1.1067
C6	2.5226	1.5202	4.1931	2.7757	1.5098		5.0672	3.4913	2.7878	2.7878	2.1563	2.1563	4.4057	4.4057	1.1092	1.1092	2.1679	2.1679
H7	7.5782	6.3009	1.0999	2.4209	3.7894	5.0672		8.4681	7.7450	7.7450	6.4153	6.4153	1.7952	1.7952	5.2629	5.2629	3.9497	3.9497
H8	1.1035	2.1838	7.4999	6.2611	4.6924	3.4913	8.4681		1.7843	1.7843	2.5178	2.5178	7.5279	7.5279	3.7743	3.7743	4.8906	4.8906
H9	1.1058	2.1724	6.8925	5.4126	4.1906	2.7878	7.7450	1.7843		1.7814	2.5296	3.0911	6.9334	7.1616	3.1164	2.5595	4.7575	4.4089
H10	1.1058	2.1724	6.8925	5.4126	4.1906	2.7878	7.7450	1.7843	1.7814		3.0911	2.5296	7.1616	6.9334	2.5595	3.1164	4.4089	4.7575
H11	2.1636	1.1096	5.3946	4.4783	2.7407	2.1563	6.4153	2.5178	2.5296	3.0911		1.7714	5.2160	5.5141	3.0768	2.5148	3.1089	2.5470
H12	2.1636	1.1096	5.3946	4.4783	2.7407	2.1563	6.4153	2.5178	3.0911	2.5296	1.7714		5.5141	5.2160	2.5148	3.0768	2.5470	3.1089
H13	6.7630	5.3691	1.1020	2.4702	2.9819	4.4057	1.7952	7.5279	6.9334	7.1616	5.2160	5.5141		1.8056	4.9522	4.6174	3.2237	2.6745
H14	6.7630	5.3691	1.1020	2.4702	2.9819	4.4057	1.7952	7.5279	7.1616	6.9334	5.5141	5.2160	1.8056		4.6174	4.9522	2.6745	3.2237
H15	2.7559	2.1603	4.5013	2.9323	2.1529	1.1092	5.2629	3.7743	3.1164	2.5595	3.0768	2.5148	4.9522	4.6174		1.7742	2.5150	3.0836
H16	2.7559	2.1603	4.5013	2.9323	2.1529	1.1092	5.2629	3.7743	2.5595	3.1164	2.5148	3.0768	4.6174	4.9522	1.7742		3.0836	2.5150
H17	4.1929	2.7847	2.9277	2.4525	1.1067	2.1679	3.9497	4.8906	4.7575	4.4089	3.1089	2.5470	3.2237	2.6745	2.5150	3.0836		1.7941
H18	4.1929	2.7847	2.9277	2.4525	1.1067	2.1679	3.9497	4.8906	4.4089	4.7575	2.5470	3.1089	2.6745	3.2237	3.0836	2.5150	1.7941

picture of Butane, 1-(methylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.367	C1	C2	H11	110.011
C1	C2	H12	110.011	C2	C1	H8	111.985
C2	C1	H9	110.935	C2	C1	H10	110.935
C2	C6	C5	112.194	C2	C6	H15	109.499
C2	C6	H16	109.499	C3	S4	C5	97.843
S4	C3	H7	107.113	S4	C3	H13	110.584
S4	C3	H14	110.584	S4	C5	C6	110.014
S4	C5	H17	108.258	S4	C5	H18	108.258
C5	C6	H15	109.630	C5	C6	H16	109.630
C6	C2	H11	109.160	C6	C2	H12	109.160
C6	C5	H17	110.959	C6	C5	H18	110.959
H7	C3	H13	109.237	H7	C3	H14	109.237
H8	C1	H9	107.733	H8	C1	H10	107.733
H9	C1	H10	107.322	H11	C2	H12	105.920
H13	C3	H14	110.022	H15	C6	H16	106.209
H17	C5	H18	108.302

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.500
2	C	-0.302
3	C	-0.727
4	S	0.215
5	C	-0.547
6	C	-0.292
7	H	0.211
8	H	0.166
9	H	0.166
10	H	0.166
11	H	0.158
12	H	0.158
13	H	0.201
14	H	0.201
15	H	0.175
16	H	0.175
17	H	0.188
18	H	0.188

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

	x	y	z	Total
	-1.301	1.476	0.000	1.967
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.648	4.065	0.000
y	4.065	-44.075	0.000
z	0.000	0.000	-48.122

Traceless
	x	y	z
x	-1.550	4.065	0.000
y	4.065	3.810	0.000
z	0.000	0.000	-2.260

Polar
3z²-r²	-4.521
x²-y²	-3.573
xy	4.065
xz	0.000
yz	0.000

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

	x	y	z
x	12.808	1.877	0.000
y	1.877	10.903	0.000
z	0.000	0.000	8.536

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₂S (Butane, 1-(methylthio)-)

using model chemistry: LSDA/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 (Butane, 1-(methylthio)-)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₅H₁₂S (Butane, 1-(methylthio)-)