CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-595.810143
Energy at 298.15K	-595.822591
Nuclear repulsion energy	292.043034

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3044	8.47
2	A'	3025	3008	38.70
3	A'	2964	2947	25.41
4	A'	2958	2942	58.37
5	A'	2953	2937	49.09
6	A'	2944	2928	1.57
7	A'	2936	2920	8.49
8	A'	1477	1469	1.45
9	A'	1463	1455	0.58
10	A'	1450	1442	0.52
11	A'	1446	1438	2.40
12	A'	1442	1434	8.71
13	A'	1377	1369	0.89
14	A'	1344	1337	2.98
15	A'	1314	1307	11.15
16	A'	1295	1287	3.34
17	A'	1209	1203	33.83
18	A'	1088	1082	1.27
19	A'	1023	1018	0.91
20	A'	989	984	1.20
21	A'	944	939	4.39
22	A'	871	867	0.31
23	A'	717	713	3.01
24	A'	674	670	1.81
25	A'	406	403	0.47
26	A'	299	297	0.60
27	A'	225	224	0.01
28	A'	111	111	0.84
29	A"	3037	3020	12.08
30	A"	3020	3003	65.15
31	A"	3001	2985	38.40
32	A"	2978	2962	1.66
33	A"	2959	2943	4.26
34	A"	1463	1455	4.30
35	A"	1431	1424	4.64
36	A"	1296	1289	0.20
37	A"	1269	1262	0.24
38	A"	1197	1190	0.12
39	A"	1039	1033	0.36
40	A"	941	936	3.22
41	A"	899	894	0.48
42	A"	774	770	0.00
43	A"	724	720	3.49
44	A"	241	240	0.02
45	A"	176	175	0.47
46	A"	125	125	0.02
47	A"	88	87	0.79
48	A"	55	54	0.69

Unscaled Zero Point Vibrational Energy (zpe) 34358.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34169.5 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 BLYP/6-31G(2df,p)

A	B	C
0.36142	0.03078	0.02915

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.933	-2.075	0.000
C2	-2.232	-0.701	0.000
C3	2.341	2.137	0.000
S4	1.841	0.367	0.000
C5	0.000	0.564	0.000
C6	-0.691	-0.812	0.000
H7	3.440	2.156	0.000
H8	-4.029	-1.965	0.000
H9	-2.656	-2.665	0.889
H10	-2.656	-2.665	-0.889
H11	-2.557	-0.121	0.883
H12	-2.557	-0.121	-0.883
H13	1.976	2.653	0.900
H14	1.976	2.653	-0.900
H15	-0.362	-1.386	-0.884
H16	-0.362	-1.386	0.884
H17	-0.291	1.144	-0.892
H18	-0.291	1.144	0.892

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5423	6.7503	5.3629	3.9460	2.5738	7.6497	1.1013	1.1025	1.1025	2.1768	2.1768	6.8750	6.8750	2.8048	2.8048	4.2593	4.2593
C2	1.5423		5.3831	4.2114	2.5663	1.5459	6.3512	2.1966	2.1967	2.1967	1.1050	1.1050	5.4563	5.4563	2.1794	2.1794	2.8233	2.8233
C3	6.7503	5.3831		1.8393	2.8207	4.2300	1.0986	7.5772	6.9873	6.9873	5.4656	5.4656	1.1001	1.1001	4.5285	4.5285	2.9513	2.9513
S4	5.3629	4.2114	1.8393		1.8516	2.7930	2.3989	6.3166	5.4960	5.4960	4.5121	4.5121	2.4604	2.4604	2.9515	2.9515	2.4379	2.4379
C5	3.9460	2.5663	2.8207	1.8516		1.5402	3.7902	4.7573	4.2745	4.2745	2.7905	2.7905	3.0128	3.0128	2.1723	2.1723	1.1027	1.1027
C6	2.5738	1.5459	4.2300	2.7930	1.5402		5.0863	3.5320	2.8432	2.8432	2.1771	2.1771	4.4642	4.4642	1.1042	1.1042	2.1870	2.1870
H7	7.6497	6.3512	1.0986	2.3989	3.7902	5.0863		8.5304	7.8221	7.8221	6.4749	6.4749	1.7893	1.7893	5.2711	5.2711	3.9669	3.9669
H8	1.1013	2.1966	7.5772	6.3166	4.7573	3.5320	8.5304		1.7794	1.7794	2.5193	2.5193	7.6287	7.6287	3.8162	3.8162	4.9435	4.9435
H9	1.1025	2.1967	6.9873	5.4960	4.2745	2.8432	7.8221	1.7794		1.7781	2.5454	3.1015	7.0521	7.2755	3.1684	2.6258	4.8242	4.4835
H10	1.1025	2.1967	6.9873	5.4960	4.2745	2.8432	7.8221	1.7794	1.7781		3.1015	2.5454	7.2755	7.0521	2.6258	3.1684	4.4835	4.8242
H11	2.1768	1.1050	5.4656	4.5121	2.7905	2.1771	6.4749	2.5193	2.5454	3.1015		1.7659	5.3143	5.6054	3.0886	2.5333	3.1442	2.5955
H12	2.1768	1.1050	5.4656	4.5121	2.7905	2.1771	6.4749	2.5193	3.1015	2.5454	1.7659		5.6054	5.3143	2.5333	3.0886	2.5955	3.1442
H13	6.8750	5.4563	1.1001	2.4604	3.0128	4.4642	1.7893	7.6287	7.0521	7.2755	5.3143	5.6054		1.8001	4.9968	4.6675	3.2596	2.7229
H14	6.8750	5.4563	1.1001	2.4604	3.0128	4.4642	1.7893	7.6287	7.2755	7.0521	5.6054	5.3143	1.8001		4.6675	4.9968	2.7229	3.2596
H15	2.8048	2.1794	4.5285	2.9515	2.1723	1.1042	5.2711	3.8162	3.1684	2.6258	3.0886	2.5333	4.9968	4.6675		1.7682	2.5317	3.0925
H16	2.8048	2.1794	4.5285	2.9515	2.1723	1.1042	5.2711	3.8162	2.6258	3.1684	2.5333	3.0886	4.6675	4.9968	1.7682		3.0925	2.5317
H17	4.2593	2.8233	2.9513	2.4379	1.1027	2.1870	3.9669	4.9435	4.8242	4.4835	3.1442	2.5955	3.2596	2.7229	2.5317	3.0925		1.7836
H18	4.2593	2.8233	2.9513	2.4379	1.1027	2.1870	3.9669	4.9435	4.4835	4.8242	2.5955	3.1442	2.7229	3.2596	3.0925	2.5317	1.7836

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	112.907	C1	C2	H11	109.519
C1	C2	H12	109.519	C2	C1	H8	111.298
C2	C1	H9	111.230	C2	C1	H10	111.230
C2	C6	C5	112.516	C2	C6	H15	109.518
C2	C6	H16	109.518	C3	S4	C5	99.677
S4	C3	H7	106.749	S4	C3	H13	111.159
S4	C3	H14	111.159	S4	C5	C6	110.529
S4	C5	H17	108.548	S4	C5	H18	108.548
C5	C6	H15	109.356	C5	C6	H16	109.356
C6	C2	H11	109.294	C6	C2	H12	109.294
C6	C5	H17	110.596	C6	C5	H18	110.596
H7	C3	H13	108.939	H7	C3	H14	108.939
H8	C1	H9	107.698	H8	C1	H10	107.698
H9	C1	H10	107.501	H11	C2	H12	106.078
H13	C3	H14	109.804	H15	C6	H16	106.390
H17	C5	H18	107.945

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.341
2	C	-0.136
3	C	-0.326
4	S	-0.158
5	C	-0.144
6	C	-0.124
7	H	0.131
8	H	0.097
9	H	0.102
10	H	0.102
11	H	0.080
12	H	0.080
13	H	0.123
14	H	0.123
15	H	0.095
16	H	0.095
17	H	0.100
18	H	0.100

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

	x	y	z	Total
	-1.153	1.186	0.000	1.654
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.707	3.094	0.000
y	3.094	-44.295	0.000
z	0.000	0.000	-47.867

Traceless
	x	y	z
x	-1.626	3.094	0.000
y	3.094	3.492	0.000
z	0.000	0.000	-1.866

Polar
3z²-r²	-3.731
x²-y²	-3.412
xy	3.094
xz	0.000
yz	0.000

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

	x	y	z
x	13.673	2.326	0.000
y	2.326	11.776	0.000
z	0.000	0.000	9.134

<r²> (average value of r²) Å²

<r²>	379.544
(<r²>)^1/2	19.482

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

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

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