CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-44.378214
Energy at 298.15K	-44.391247
Nuclear repulsion energy	134.325235

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	2977	23.44
2	A'	3243	2930	81.53
3	A'	3201	2891	79.75
4	A'	3196	2887	45.35
5	A'	3189	2881	36.12
6	A'	3177	2870	17.98
7	A'	3169	2863	52.12
8	A'	1642	1484	2.92
9	A'	1631	1474	0.74
10	A'	1624	1467	0.88
11	A'	1621	1464	0.72
12	A'	1617	1460	10.12
13	A'	1552	1402	1.56
14	A'	1537	1388	4.60
15	A'	1500	1355	13.05
16	A'	1461	1320	7.79
17	A'	1366	1234	27.27
18	A'	1209	1092	1.37
19	A'	1127	1018	1.35
20	A'	1095	989	1.63
21	A'	1062	959	1.91
22	A'	959	867	0.29
23	A'	832	752	4.87
24	A'	781	706	2.96
25	A'	446	403	0.57
26	A'	334	302	0.79
27	A'	251	227	0.00
28	A'	124	112	0.93
29	A"	3281	2964	27.66
30	A"	3257	2943	144.78
31	A"	3243	2930	43.57
32	A"	3224	2912	1.67
33	A"	3198	2889	7.01
34	A"	1628	1471	5.65
35	A"	1605	1450	7.92
36	A"	1441	1302	0.39
37	A"	1415	1278	0.55
38	A"	1333	1205	0.00
39	A"	1170	1057	0.42
40	A"	1060	958	1.05
41	A"	993	897	0.41
42	A"	847	765	0.10
43	A"	782	706	1.82
44	A"	257	233	0.04
45	A"	188	170	0.55
46	A"	133	120	0.05
47	A"	97	88	0.84
48	A"	59	53	0.89

Unscaled Zero Point Vibrational Energy (zpe) 37726.4 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 34082.0 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 HF/CEP-121G*

A	B	C
0.37034	0.03125	0.02960

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.454	-2.963	0.000
C2	-1.435	-1.427	0.000
C3	1.390	3.106	0.000
S4	1.714	1.316	0.000
C5	0.000	0.683	0.000
C6	-0.008	-0.853	0.000
H7	2.351	3.609	0.000
H8	-2.473	-3.342	0.000
H9	-0.951	-3.362	0.879
H10	-0.951	-3.362	-0.879
H11	-1.974	-1.060	0.873
H12	-1.974	-1.060	-0.873
H13	0.840	3.403	0.887
H14	0.840	3.403	-0.887
H15	0.530	-1.215	-0.874
H16	0.530	-1.215	0.874
H17	-0.513	1.062	-0.879
H18	-0.513	1.062	0.879

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5364	6.7029	5.3240	3.9251	2.5580	7.5941	1.0876	1.0881	1.0881	2.1578	2.1578	6.8245	6.8245	2.7846	2.7846	4.2268	4.2268
C2	1.5364		5.3418	4.1763	2.5516	1.5381	6.3005	2.1785	2.1798	2.1798	1.0896	1.0896	5.4120	5.4120	2.1612	2.1612	2.7968	2.7968
C3	6.7029	5.3418		1.8199	2.7941	4.1989	1.0840	7.5175	6.9351	6.9351	5.4258	5.4258	1.0847	1.0847	4.4923	4.4923	2.9278	2.9278
S4	5.3240	4.1763	1.8199		1.8275	2.7694	2.3803	6.2635	5.4550	5.4550	4.4732	4.4732	2.4304	2.4304	2.9277	2.9277	2.4077	2.4077
C5	3.9251	2.5516	2.7941	1.8275		1.5354	3.7537	4.7241	4.2470	4.2470	2.7741	2.7741	2.9817	2.9817	2.1556	2.1556	1.0865	1.0865
C6	2.5580	1.5381	4.1989	2.7694	1.5354		5.0472	3.5033	2.8210	2.8210	2.1608	2.1608	4.4289	4.4289	1.0884	1.0884	2.1670	2.1670
H7	7.5941	6.3005	1.0840	2.3803	3.7537	5.0472		8.4613	7.7635	7.7635	6.4238	6.4238	1.7637	1.7637	5.2301	5.2301	3.9316	3.9316
H8	1.0876	2.1785	7.5175	6.2635	4.7241	3.5033	8.4613		1.7575	1.7575	2.4943	2.4943	7.5670	7.5670	3.7824	3.7824	4.9010	4.9010
H9	1.0881	2.1798	6.9351	5.4550	4.2470	2.8210	7.7635	1.7575		1.7577	2.5193	3.0685	6.9979	7.2172	3.1422	2.6081	4.7813	4.4462
H10	1.0881	2.1798	6.9351	5.4550	4.2470	2.8210	7.7635	1.7575	1.7577		3.0685	2.5193	7.2172	6.9979	2.6081	3.1422	4.4462	4.7813
H11	2.1578	1.0896	5.4258	4.4732	2.7741	2.1608	6.4238	2.4943	2.5193	3.0685		1.7460	5.2758	5.5615	3.0571	2.5090	3.1163	2.5769
H12	2.1578	1.0896	5.4258	4.4732	2.7741	2.1608	6.4238	2.4943	3.0685	2.5193	1.7460		5.5615	5.2758	2.5090	3.0571	2.5769	3.1163
H13	6.8245	5.4120	1.0847	2.4304	2.9817	4.4289	1.7637	7.5670	6.9979	7.2172	5.2758	5.5615		1.7731	4.9519	4.6285	3.2288	2.7031
H14	6.8245	5.4120	1.0847	2.4304	2.9817	4.4289	1.7637	7.5670	7.2172	6.9979	5.5615	5.2758	1.7731		4.6285	4.9519	2.7031	3.2288
H15	2.7846	2.1612	4.4923	2.9277	2.1556	1.0884	5.2301	3.7824	3.1422	2.6081	3.0571	2.5090	4.9519	4.6285		1.7473	2.5052	3.0576
H16	2.7846	2.1612	4.4923	2.9277	2.1556	1.0884	5.2301	3.7824	2.6081	3.1422	2.5090	3.0571	4.6285	4.9519	1.7473		3.0576	2.5052
H17	4.2268	2.7968	2.9278	2.4077	1.0865	2.1670	3.9316	4.9010	4.7813	4.4462	3.1163	2.5769	3.2288	2.7031	2.5052	3.0576		1.7589
H18	4.2268	2.7968	2.9278	2.4077	1.0865	2.1670	3.9316	4.9010	4.4462	4.7813	2.5769	3.1163	2.7031	3.2288	3.0576	2.5052	1.7589

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	112.605	C1	C2	H11	109.331
C1	C2	H12	109.331	C2	C1	H8	111.087
C2	C1	H9	111.157	C2	C1	H10	111.157
C2	C6	C5	112.233	C2	C6	H15	109.544
C2	C6	H16	109.544	C3	S4	C5	100.007
S4	C3	H7	107.382	S4	C3	H13	111.051
S4	C3	H14	111.051	S4	C5	C6	110.575
S4	C5	H17	108.758	S4	C5	H18	108.758
C5	C6	H15	109.296	C5	C6	H16	109.296
C6	C2	H11	109.449	C6	C2	H12	109.449
C6	C5	H17	110.304	C6	C5	H18	110.304
H7	C3	H13	108.824	H7	C3	H14	108.824
H8	C1	H9	107.765	H8	C1	H10	107.765
H9	C1	H10	107.745	H11	C2	H12	106.490
H13	C3	H14	109.631	H15	C6	H16	106.776
H17	C5	H18	108.078

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.502
2	C	-0.240
3	C	-0.534
4	S	-0.040
5	C	-0.329
6	C	-0.311
7	H	0.195
8	H	0.172
9	H	0.154
10	H	0.154
11	H	0.141
12	H	0.141
13	H	0.176
14	H	0.176
15	H	0.158
16	H	0.158
17	H	0.166
18	H	0.166

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

	x	y	z	Total
	-1.708	0.672	0.000	1.835
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.623	0.524	0.000
y	0.524	-42.194	0.000
z	0.000	0.000	-47.668

Traceless
	x	y	z
x	-5.692	0.524	0.000
y	0.524	6.952	0.000
z	0.000	0.000	-1.260

Polar
3z²-r²	-2.519
x²-y²	-8.429
xy	0.524
xz	0.000
yz	0.000

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

	x	y	z
x	11.071	1.660	0.000
y	1.660	12.985	0.000
z	0.000	0.000	9.039

<r²> (average value of r²) Å²

<r²>	277.211
(<r²>)^1/2	16.650

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

using model chemistry: HF/CEP-121G*

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: HF/CEP-121G*

States and conformations

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