CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-593.946346
Energy at 298.15K	-593.959434
HF Energy	-593.946346
Nuclear repulsion energy	296.734928

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	2955	14.02
2	A'	3215	2914	61.37
3	A'	3173	2876	51.96
4	A'	3171	2875	50.34
5	A'	3160	2864	34.53
6	A'	3154	2859	15.00
7	A'	3145	2850	23.96
8	A'	1630	1477	5.10
9	A'	1617	1466	0.72
10	A'	1610	1459	1.26
11	A'	1607	1457	0.61
12	A'	1603	1453	10.02
13	A'	1539	1395	2.03
14	A'	1530	1386	2.54
15	A'	1483	1345	6.43
16	A'	1459	1322	4.99
17	A'	1364	1236	19.77
18	A'	1210	1097	1.29
19	A'	1127	1022	1.13
20	A'	1092	990	1.47
21	A'	1055	956	1.94
22	A'	961	871	0.34
23	A'	828	750	3.45
24	A'	776	703	2.16
25	A'	451	409	0.44
26	A'	336	304	0.59
27	A'	255	231	0.00
28	A'	125	114	0.89
29	A"	3245	2941	17.71
30	A"	3221	2920	125.29
31	A"	3211	2910	13.08
32	A"	3187	2889	2.96
33	A"	3163	2867	4.39
34	A"	1614	1463	6.27
35	A"	1588	1440	7.52
36	A"	1440	1305	0.33
37	A"	1414	1282	0.29
38	A"	1335	1210	0.03
39	A"	1167	1058	0.36
40	A"	1054	955	1.47
41	A"	996	903	0.42
42	A"	851	772	0.01
43	A"	788	714	2.53
44	A"	263	238	0.03
45	A"	194	176	0.56
46	A"	138	125	0.05
47	A"	98	89	0.75
48	A"	60	54	0.93

Unscaled Zero Point Vibrational Energy (zpe) 37482.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 33973.6 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/Def2TZVPP

A	B	C
0.37777	0.03165	0.03001

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.872	-2.096	0.000
C2	-2.197	-0.728	0.000
C3	2.296	2.135	0.000
S4	1.805	0.401	0.000
C5	0.000	0.555	0.000
C6	-0.671	-0.814	0.000
H7	3.375	2.174	0.000
H8	-3.951	-2.004	0.000
H9	-2.589	-2.670	0.875
H10	-2.589	-2.670	-0.875
H11	-2.525	-0.165	0.869
H12	-2.525	-0.165	-0.869
H13	1.929	2.639	0.883
H14	1.929	2.639	-0.883
H15	-0.342	-1.373	-0.869
H16	-0.342	-1.373	0.869
H17	-0.297	1.119	-0.875
H18	-0.297	1.119	0.875

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5247	6.6784	5.3013	3.9081	2.5462	7.5668	1.0832	1.0841	1.0841	2.1450	2.1450	6.8005	6.8005	2.7709	2.7709	4.2107	4.2107
C2	1.5247		5.3276	4.1582	2.5443	1.5278	6.2829	2.1687	2.1656	2.1656	1.0859	1.0859	5.3986	5.3986	2.1478	2.1478	2.7910	2.7910
C3	6.6784	5.3276		1.8028	2.7869	4.1836	1.0804	7.4934	6.9081	6.9081	5.4115	5.4115	1.0806	1.0806	4.4746	4.4746	2.9187	2.9187
S4	5.3013	4.1582	1.8028		1.8119	2.7585	2.3689	6.2381	5.4320	5.4320	4.4524	4.4524	2.4096	2.4096	2.9174	2.9174	2.3876	2.3876
C5	3.9081	2.5443	2.7869	1.8119		1.5251	3.7436	4.7072	4.2277	4.2277	2.7655	2.7655	2.9740	2.9740	2.1429	2.1429	1.0825	1.0825
C6	2.5462	1.5278	4.1836	2.7585	1.5251		5.0306	3.4886	2.8087	2.8087	2.1472	2.1472	4.4123	4.4123	1.0850	1.0850	2.1549	2.1549
H7	7.5668	6.2829	1.0804	2.3689	3.7436	5.0306		8.4338	7.7338	7.7338	6.4062	6.4062	1.7569	1.7569	5.2113	5.2113	3.9196	3.9196
H8	1.0832	2.1687	7.4934	6.2381	4.7072	3.4886	8.4338		1.7502	1.7502	2.4836	2.4836	7.5441	7.5441	3.7656	3.7656	4.8858	4.8858
H9	1.0841	2.1656	6.9081	5.4320	4.2277	2.8087	7.7338	1.7502		1.7502	2.5056	3.0526	6.9718	7.1901	3.1268	2.5950	4.7621	4.4288
H10	1.0841	2.1656	6.9081	5.4320	4.2277	2.8087	7.7338	1.7502	1.7502		3.0526	2.5056	7.1901	6.9718	2.5950	3.1268	4.4288	4.7621
H11	2.1450	1.0859	5.4115	4.4524	2.7655	2.1472	6.4062	2.4836	2.5056	3.0526		1.7374	5.2635	5.5473	3.0407	2.4950	3.1072	2.5717
H12	2.1450	1.0859	5.4115	4.4524	2.7655	2.1472	6.4062	2.4836	3.0526	2.5056	1.7374		5.5473	5.2635	2.4950	3.0407	2.5717	3.1072
H13	6.8005	5.3986	1.0806	2.4096	2.9740	4.4123	1.7569	7.5441	6.9718	7.1901	5.2635	5.5473		1.7662	4.9323	4.6105	3.2183	2.6955
H14	6.8005	5.3986	1.0806	2.4096	2.9740	4.4123	1.7569	7.5441	7.1901	6.9718	5.5473	5.2635	1.7662		4.6105	4.9323	2.6955	3.2183
H15	2.7709	2.1478	4.4746	2.9174	2.1429	1.0850	5.2113	3.7656	3.1268	2.5950	3.0407	2.4950	4.9323	4.6105		1.7387	2.4928	3.0426
H16	2.7709	2.1478	4.4746	2.9174	2.1429	1.0850	5.2113	3.7656	2.5950	3.1268	2.4950	3.0407	4.6105	4.9323	1.7387		3.0426	2.4928
H17	4.2107	2.7910	2.9187	2.3876	1.0825	2.1549	3.9196	4.8858	4.7621	4.4288	3.1072	2.5717	3.2183	2.6955	2.4928	3.0426		1.7503
H18	4.2107	2.7910	2.9187	2.3876	1.0825	2.1549	3.9196	4.8858	4.4288	4.7621	2.5717	3.1072	2.6955	3.2183	3.0426	2.4928	1.7503

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	113.048	C1	C2	H11	109.350
C1	C2	H12	109.350	C2	C1	H8	111.399
C2	C1	H9	111.097	C2	C1	H10	111.097
C2	C6	C5	112.899	C2	C6	H15	109.412
C2	C6	H16	109.412	C3	S4	C5	100.883
S4	C3	H7	107.849	S4	C3	H13	110.875
S4	C3	H14	110.875	S4	C5	C6	111.215
S4	C5	H17	108.516	S4	C5	H18	108.516
C5	C6	H15	109.206	C5	C6	H16	109.206
C6	C2	H11	109.306	C6	C2	H12	109.306
C6	C5	H17	110.306	C6	C5	H18	110.306
H7	C3	H13	108.778	H7	C3	H14	108.778
H8	C1	H9	107.713	H8	C1	H10	107.713
H9	C1	H10	107.646	H11	C2	H12	106.255
H13	C3	H14	109.620	H15	C6	H16	106.502
H17	C5	H18	107.889

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.028
3	C	-0.220
4	S	-0.072
5	C	-0.089
6	C	-0.058
7	H	0.090
8	H	0.061
9	H	0.050
10	H	0.050
11	H	0.029
12	H	0.029
13	H	0.074
14	H	0.074
15	H	0.047
16	H	0.047
17	H	0.052
18	H	0.052

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

	x	y	z	Total
	-1.196	1.275	0.000	1.749
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.644	3.107	0.000
y	3.107	-45.240	0.000
z	0.000	0.000	-48.298

Traceless
	x	y	z
x	-1.875	3.107	0.000
y	3.107	3.231	0.000
z	0.000	0.000	-1.356

Polar
3z²-r²	-2.712
x²-y²	-3.404
xy	3.107
xz	0.000
yz	0.000

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

	x	y	z
x	13.447	2.035	0.000
y	2.035	12.032	0.000
z	0.000	0.000	9.360

<r²> (average value of r²) Å²

<r²>	369.996
(<r²>)^1/2	19.235

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

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