CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-595.970664
Energy at 298.15K	-595.983404
Nuclear repulsion energy	296.189091

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3019	9.46
2	A'	3128	2985	43.59
3	A'	3060	2920	22.60
4	A'	3057	2917	106.65
5	A'	3052	2913	25.31
6	A'	3047	2908	3.76
7	A'	3041	2902	9.54
8	A'	1529	1459	9.14
9	A'	1517	1448	1.44
10	A'	1506	1437	0.05
11	A'	1505	1436	4.91
12	A'	1498	1430	9.92
13	A'	1430	1365	4.31
14	A'	1414	1349	4.13
15	A'	1387	1324	2.80
16	A'	1351	1289	8.56
17	A'	1268	1210	16.02
18	A'	1140	1088	3.34
19	A'	1088	1039	0.98
20	A'	1052	1005	0.83
21	A'	998	952	8.35
22	A'	915	873	1.24
23	A'	784	748	1.96
24	A'	736	702	2.41
25	A'	424	404	0.45
26	A'	317	303	0.58
27	A'	237	226	0.00
28	A'	116	111	0.95
29	A"	3141	2998	13.65
30	A"	3124	2982	83.72
31	A"	3109	2967	34.34
32	A"	3086	2946	0.97
33	A"	3067	2927	4.04
34	A"	1520	1451	9.83
35	A"	1491	1423	11.29
36	A"	1353	1291	0.29
37	A"	1325	1265	0.50
38	A"	1242	1185	0.51
39	A"	1097	1047	2.23
40	A"	995	950	8.77
41	A"	937	894	1.32
42	A"	802	765	0.25
43	A"	744	710	5.75
44	A"	249	238	0.06
45	A"	183	175	0.53
46	A"	130	124	0.03
47	A"	93	88	0.71
48	A"	57	54	0.91

Unscaled Zero Point Vibrational Energy (zpe) 35751.3 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 34121.0 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 mPW1PW91/6-311G*

A	B	C
0.37034	0.03175	0.03006

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.868	-2.075	0.000
C2	-2.192	-0.711	0.000
C3	2.279	2.126	0.000
S4	1.809	0.380	0.000
C5	0.000	0.559	0.000
C6	-0.669	-0.807	0.000
H7	3.368	2.166	0.000
H8	-3.956	-1.982	0.000
H9	-2.587	-2.658	0.881
H10	-2.587	-2.658	-0.881
H11	-2.520	-0.139	0.875
H12	-2.520	-0.139	-0.875
H13	1.913	2.637	0.892
H14	1.913	2.637	-0.892
H15	-0.338	-1.374	-0.876
H16	-0.338	-1.374	0.876
H17	-0.299	1.129	-0.885
H18	-0.299	1.129	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5219	6.6437	5.2819	3.8936	2.5380	7.5415	1.0922	1.0932	1.0932	2.1526	2.1526	6.7715	6.7715	2.7680	2.7680	4.2005	4.2005
C2	1.5219		5.2955	4.1472	2.5333	1.5255	6.2606	2.1740	2.1729	2.1729	1.0959	1.0959	5.3720	5.3720	2.1553	2.1553	2.7841	2.7841
C3	6.6437	5.2955		1.8080	2.7661	4.1586	1.0895	7.4668	6.8803	6.8803	5.3791	5.3791	1.0908	1.0908	4.4566	4.4566	2.9025	2.9025
S4	5.2819	4.1472	1.8080		1.8179	2.7478	2.3711	6.2301	5.4155	5.4155	4.4475	4.4475	2.4286	2.4286	2.9070	2.9070	2.4055	2.4055
C5	3.8936	2.5333	2.7661	1.8179		1.5205	3.7321	4.7016	4.2207	4.2207	2.7578	2.7578	2.9621	2.9621	2.1484	2.1484	1.0939	1.0939
C6	2.5380	1.5255	4.1586	2.7478	1.5205		5.0139	3.4904	2.8072	2.8072	2.1535	2.1535	4.3956	4.3956	1.0953	1.0953	2.1597	2.1597
H7	7.5415	6.2606	1.0895	2.3711	3.7321	5.0139		8.4173	7.7143	7.7143	6.3841	6.3841	1.7698	1.7698	5.1992	5.1992	3.9124	3.9124
H8	1.0922	2.1740	7.4668	6.2301	4.7016	3.4904	8.4173		1.7629	1.7629	2.4945	2.4945	7.5217	7.5217	3.7724	3.7724	4.8819	4.8819
H9	1.0932	2.1729	6.8803	5.4155	4.2207	2.8072	7.7143	1.7629		1.7625	2.5195	3.0713	6.9486	7.1712	3.1301	2.5900	4.7634	4.4239
H10	1.0932	2.1729	6.8803	5.4155	4.2207	2.8072	7.7143	1.7629	1.7625		3.0713	2.5195	7.1712	6.9486	2.5900	3.1301	4.4239	4.7634
H11	2.1526	1.0959	5.3791	4.4475	2.7578	2.1535	6.3841	2.4945	2.5195	3.0713		1.7502	5.2312	5.5214	3.0588	2.5077	3.1047	2.5579
H12	2.1526	1.0959	5.3791	4.4475	2.7578	2.1535	6.3841	2.4945	3.0713	2.5195	1.7502		5.5214	5.2312	2.5077	3.0588	2.5579	3.1047
H13	6.7715	5.3720	1.0908	2.4286	2.9621	4.3956	1.7698	7.5217	6.9486	7.1712	5.2312	5.5214		1.7834	4.9269	4.5987	3.2131	2.6774
H14	6.7715	5.3720	1.0908	2.4286	2.9621	4.3956	1.7698	7.5217	7.1712	6.9486	5.5214	5.2312	1.7834		4.5987	4.9269	2.6774	3.2131
H15	2.7680	2.1553	4.4566	2.9070	2.1484	1.0953	5.1992	3.7724	3.1301	2.5900	3.0588	2.5077	4.9269	4.5987		1.7528	2.5024	3.0600
H16	2.7680	2.1553	4.4566	2.9070	2.1484	1.0953	5.1992	3.7724	2.5900	3.1301	2.5077	3.0588	4.5987	4.9269	1.7528		3.0600	2.5024
H17	4.2005	2.7841	2.9025	2.4055	1.0939	2.1597	3.9124	4.8819	4.7634	4.4239	3.1047	2.5579	3.2131	2.6774	2.5024	3.0600		1.7693
H18	4.2005	2.7841	2.9025	2.4055	1.0939	2.1597	3.9124	4.8819	4.4239	4.7634	2.5579	3.1047	2.6774	3.2131	3.0600	2.5024	1.7693

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	112.785	C1	C2	H11	109.553
C1	C2	H12	109.553	C2	C1	H8	111.479
C2	C1	H9	111.320	C2	C1	H10	111.320
C2	C6	C5	112.547	C2	C6	H15	109.552
C2	C6	H16	109.552	C3	S4	C5	99.436
S4	C3	H7	107.217	S4	C3	H13	111.400
S4	C3	H14	111.400	S4	C5	C6	110.480
S4	C5	H17	108.852	S4	C5	H18	108.852
C5	C6	H15	109.355	C5	C6	H16	109.355
C6	C2	H11	109.374	C6	C2	H12	109.374
C6	C5	H17	110.330	C6	C5	H18	110.330
H7	C3	H13	108.526	H7	C3	H14	108.526
H8	C1	H9	107.542	H8	C1	H10	107.542
H9	C1	H10	107.428	H11	C2	H12	105.973
H13	C3	H14	109.658	H15	C6	H16	106.284
H17	C5	H18	107.935

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.654
2	C	-0.431
3	C	-0.821
4	S	0.135
5	C	-0.586
6	C	-0.453
7	H	0.255
8	H	0.225
9	H	0.222
10	H	0.222
11	H	0.217
12	H	0.217
13	H	0.247
14	H	0.247
15	H	0.234
16	H	0.234
17	H	0.245
18	H	0.245

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

	x	y	z	Total
	-1.224	1.253	0.000	1.752
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.194	3.267	0.000
y	3.267	-44.893	0.000
z	0.000	0.000	-48.344

Traceless
	x	y	z
x	-1.575	3.267	0.000
y	3.267	3.376	0.000
z	0.000	0.000	-1.800

Polar
3z²-r²	-3.600
x²-y²	-3.301
xy	3.267
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	369.508
(<r²>)^1/2	19.223

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

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