CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

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

	hartrees
Energy at 0K	-595.808785
Energy at 298.15K	-595.821389
Nuclear repulsion energy	311.800168

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	3042	3025	27.37
2	A	3040	3024	30.51
3	A	3036	3019	26.45
4	A	3024	3007	31.78
5	A	3022	3005	54.55
6	A	3015	2998	0.68
7	A	2965	2949	30.91
8	A	2963	2947	34.36
9	A	2958	2942	7.65
10	A	2956	2940	12.94
11	A	2931	2915	4.99
12	A	2587	2573	11.15
13	A	1482	1473	2.18
14	A	1469	1461	1.77
15	A	1463	1455	13.67
16	A	1455	1447	1.12
17	A	1452	1444	2.82
18	A	1448	1440	0.40
19	A	1389	1381	1.86
20	A	1375	1368	4.65
21	A	1364	1356	1.00
22	A	1337	1330	0.44
23	A	1307	1300	1.52
24	A	1286	1279	4.55
25	A	1210	1203	29.01
26	A	1158	1151	2.23
27	A	1142	1136	11.51
28	A	1108	1102	0.41
29	A	1047	1042	1.93
30	A	1001	995	8.43
31	A	960	955	2.21
32	A	939	934	0.22
33	A	908	903	0.39
34	A	885	880	2.05
35	A	861	857	1.99
36	A	754	750	2.85
37	A	650	646	4.13
38	A	459	457	0.47
39	A	391	388	0.50
40	A	356	354	0.22
41	A	350	348	0.18
42	A	321	319	1.44
43	A	241	239	0.72
44	A	228	226	1.87
45	A	218	217	0.11
46	A	190	189	1.04
47	A	154	153	12.51
48	A	57	56	1.68

Unscaled Zero Point Vibrational Energy (zpe) 33975.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 33788.5 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
0.12008	0.06885	0.04672

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.186	-1.669	0.115
H2	-2.090	-2.076	-0.366
H3	-0.342	-2.319	-0.154
H4	-1.328	-1.742	1.207
C5	0.552	1.894	-0.039
H6	-0.273	2.541	0.302
H7	1.476	2.274	0.423
H8	0.651	2.001	-1.130
S9	1.792	-0.629	-0.099
H10	2.724	0.213	0.414
C11	0.299	0.426	0.353
H12	0.185	0.351	1.448
C13	-0.961	-0.200	-0.315
H14	-0.796	-0.180	-1.409
C15	-2.233	0.632	-0.008
H16	-2.402	0.713	1.080
H17	-2.183	1.650	-0.420
H18	-3.118	0.142	-0.443

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1015	1.0994	1.1033	3.9681	4.3122	4.7681	4.2894	3.1624	4.3502	2.5797	2.7819	1.5481	2.1663	2.5312	2.8431	3.5067	2.7063
H2	1.1015		1.7778	1.7798	4.7799	5.0060	5.6797	4.9714	4.1515	5.3871	3.5332	3.7889	2.1901	2.5207	2.7351	3.1568	3.7269	2.4456
H3	1.0994	1.7778		1.7776	4.3089	4.8818	4.9736	4.5387	2.7226	4.0166	2.8647	3.1583	2.2141	2.5211	3.5083	3.8681	4.3834	3.7214
H4	1.1033	1.7798	1.7776		4.2788	4.5027	4.9603	4.8361	3.5608	4.5681	2.8418	2.5938	2.1980	3.0925	2.8160	2.6825	3.8578	3.0785
C5	3.9681	4.7799	4.3089	4.2788		1.1016	1.1006	1.1012	2.8128	2.7845	1.5404	2.1740	2.5981	2.8278	3.0577	3.3721	2.7721	4.0866
H6	4.3122	5.0060	4.8818	4.5027	1.1016		1.7728	1.7879	3.8045	3.7967	2.1908	2.5136	2.8921	3.2560	2.7535	2.9120	2.2282	3.7951
H7	4.7681	5.6797	4.9736	4.9603	1.1006	1.7728		1.7797	2.9672	2.4103	2.1920	2.5326	3.5502	3.8131	4.0789	4.2314	3.8063	5.1378
H8	4.2894	4.9714	4.5387	4.8361	1.1012	1.7879	1.7797		3.0465	3.1431	2.1917	3.0959	2.8470	2.6321	3.3843	3.9832	2.9431	4.2583
S9	3.1624	4.1515	2.7226	3.5608	2.8128	3.8045	2.9672	3.0465		1.3568	1.8842	2.4364	2.7951	2.9354	4.2192	4.5588	4.5935	4.9822
H10	4.3502	5.3871	4.0166	4.5681	2.7845	3.7967	2.4103	3.1431	1.3568		2.4358	2.7447	3.7794	3.9837	4.9928	5.1933	5.1811	5.9051
C11	2.5797	3.5332	2.8647	2.8418	1.5404	2.1908	2.1920	2.1917	1.8842	2.4358		1.1028	1.5576	2.1611	2.5654	2.8112	2.8729	3.5196
H12	2.7819	3.7889	3.1583	2.5938	2.1740	2.5136	2.5326	3.0959	2.4364	2.7447	1.1028		2.1739	3.0665	2.8363	2.6381	3.2841	3.8118
C13	1.5481	2.1901	2.2141	2.1980	2.5981	2.8921	3.5502	2.8470	2.7951	3.7794	1.5576	2.1739		1.1057	1.5505	2.2035	2.2190	2.1873
H14	2.1663	2.5207	2.5211	3.0925	2.8278	3.2560	3.8131	2.6321	2.9354	3.9837	2.1611	3.0665	1.1057		2.1648	3.0932	2.4995	2.5348
C15	2.5312	2.7351	3.5083	2.8160	3.0577	2.7535	4.0789	3.3843	4.2192	4.9928	2.5654	2.8363	1.5505	2.1648		1.1035	1.0993	1.1013
H16	2.8431	3.1568	3.8681	2.6825	3.3721	2.9120	4.2314	3.9832	4.5588	5.1933	2.8112	2.6381	2.2035	3.0932	1.1035		1.7821	1.7773
H17	3.5067	3.7269	4.3834	3.8578	2.7721	2.2282	3.8063	2.9431	4.5935	5.1811	2.8729	3.2841	2.2190	2.4995	1.0993	1.7821		1.7740
H18	2.7063	2.4456	3.7214	3.0785	4.0866	3.7951	5.1378	4.2583	4.9822	5.9051	3.5196	3.8118	2.1873	2.5348	1.1013	1.7773	1.7740

picture of 2-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	112.327	C1	C13	H14	108.277
C1	C13	C15	109.548	H2	C1	H3	107.760
H2	C1	H4	107.654	H2	C1	C13	110.360
H3	C1	H4	107.607	H3	C1	C13	112.400
H4	C1	C13	110.874	C5	C11	S9	110.033
C5	C11	H12	109.555	C5	C11	C13	113.995
H6	C5	H7	107.222	H6	C5	H8	108.516
H6	C5	C11	110.945	H7	C5	H8	107.858
H7	C5	C11	111.105	H8	C5	C11	111.046
S9	C11	H12	106.347	S9	C11	C13	108.229
H10	S9	C11	96.082	C11	C13	H14	107.259
C11	C13	C15	111.262	H12	C11	C13	108.386
C13	C15	H16	111.133	C13	C15	H17	112.628
C13	C15	H18	109.995	H14	C13	C15	108.005
H16	C15	H17	108.001	H16	C15	H18	107.437
H17	C15	H18	107.439

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	-0.367
2	H	0.095
3	H	0.127
4	H	0.100
5	C	-0.364
6	H	0.106
7	H	0.099
8	H	0.116
9	S	-0.302
10	H	0.135
11	C	0.074
12	H	0.086
13	C	0.088
14	H	0.069
15	C	-0.366
16	H	0.099
17	H	0.103
18	H	0.101

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

	x	y	z	Total
	-1.017	1.318	0.528	1.746
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.114	2.684	1.564
y	2.684	-47.979	0.768
z	1.564	0.768	-47.979

Traceless
	x	y	z
x	0.865	2.684	1.564
y	2.684	-0.433	0.768
z	1.564	0.768	-0.432

Polar
3z²-r²	-0.864
x²-y²	0.865
xy	2.684
xz	1.564
yz	0.768

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

	x	y	z
x	13.015	-0.296	0.035
y	-0.296	11.490	0.148
z	0.035	0.148	9.114

<r²> (average value of r²) Å²

<r²>	255.385
(<r²>)^1/2	15.981

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)

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 (2-Butanethiol, 3-methyl-)

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

States and conformations

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)