CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-593.829893
Energy at 298.15K	-593.842727
Nuclear repulsion energy	319.173182

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3024	15.90
2	A	3065	3016	22.67
3	A	3064	3015	7.74
4	A	3059	3010	12.33
5	A	3053	3005	18.14
6	A	3050	3001	7.69
7	A	2974	2926	15.42
8	A	2972	2925	17.26
9	A	2968	2920	14.47
10	A	2959	2912	14.27
11	A	2940	2893	1.19
12	A	2633	2591	5.48
13	A	1440	1417	4.99
14	A	1431	1408	3.08
15	A	1418	1395	27.22
16	A	1410	1388	2.01
17	A	1405	1383	8.16
18	A	1400	1378	0.66
19	A	1346	1324	12.79
20	A	1333	1312	18.77
21	A	1329	1308	4.67
22	A	1319	1298	3.91
23	A	1285	1264	0.88
24	A	1255	1235	1.99
25	A	1191	1172	18.61
26	A	1172	1153	3.70
27	A	1149	1131	2.88
28	A	1129	1111	4.73
29	A	1088	1070	2.00
30	A	1005	989	11.05
31	A	942	927	5.67
32	A	938	923	1.05
33	A	927	912	2.06
34	A	888	874	1.51
35	A	871	857	4.28
36	A	795	782	3.14
37	A	696	685	1.29
38	A	470	463	0.41
39	A	393	387	0.80
40	A	367	362	0.34
41	A	358	353	0.08
42	A	326	321	0.83
43	A	249	245	1.80
44	A	242	238	3.03
45	A	230	226	0.40
46	A	202	199	6.74
47	A	191	188	7.01
48	A	78	77	0.97

Unscaled Zero Point Vibrational Energy (zpe) 34038.3 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 33493.7 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 LSDA/6-31G(2df,p)

A	B	C
0.12523	0.07353	0.04956

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.110	-1.636	0.079
H2	-2.000	-2.071	-0.404
H3	-0.238	-2.254	-0.194
H4	-1.247	-1.720	1.173
C5	0.536	1.852	-0.062
H6	-0.311	2.499	0.224
H7	1.439	2.262	0.418
H8	0.674	1.918	-1.155
S9	1.724	-0.616	-0.072
H10	2.661	0.300	0.278
C11	0.289	0.425	0.350
H12	0.139	0.365	1.447
C13	-0.933	-0.187	-0.318
H14	-0.758	-0.135	-1.413
C15	-2.181	0.598	0.021
H16	-2.333	0.631	1.116
H17	-2.146	1.636	-0.347
H18	-3.071	0.118	-0.420

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1025	1.1033	1.1055	3.8589	4.2139	4.6700	4.1630	3.0161	4.2434	2.5050	2.7261	1.5124	2.1453	2.4782	2.7760	3.4583	2.6775
H2	1.1025		1.7838	1.7825	4.6840	4.9131	5.5935	4.8605	4.0126	5.2739	3.4695	3.7331	2.1673	2.5119	2.7094	3.1178	3.7108	2.4374
H3	1.1033	1.7838		1.7806	4.1802	4.7721	4.8564	4.3767	2.5591	3.8923	2.7837	3.1130	2.1837	2.4991	3.4579	3.7981	4.3355	3.7015
H4	1.1055	1.7825	1.7806		4.1789	4.4250	4.8628	4.7268	3.4053	4.4891	2.7633	2.5185	2.1618	3.0724	2.7527	2.5906	3.7928	3.0404
C5	3.8589	4.6840	4.1802	4.1789		1.1036	1.1025	1.1038	2.7394	2.6534	1.5058	2.1552	2.5257	2.7292	2.9933	3.3330	2.7057	4.0173
H6	4.2139	4.9131	4.7721	4.4250	1.1036		1.7772	1.7919	3.7332	3.6976	2.1631	2.5008	2.8103	3.1338	2.6743	2.8941	2.1070	3.7011
H7	4.6700	5.5935	4.8564	4.8628	1.1025	1.7772		1.7831	2.9336	2.3155	2.1692	2.5199	3.4883	3.7323	4.0045	4.1693	3.7196	5.0635
H8	4.1630	4.8605	4.3767	4.7268	1.1038	1.7919	1.7831		2.9492	2.9359	2.1546	3.0767	2.7767	2.5160	3.3576	3.9817	2.9469	4.2186
S9	3.0161	4.0126	2.5591	3.4053	2.7394	3.7332	2.9336	2.9492		1.3559	1.8229	2.4041	2.7026	2.8626	4.0912	4.4079	4.4868	4.8634
H10	4.2434	5.2739	3.8923	4.4891	2.6534	3.6976	2.3155	2.9359	1.3559		2.3766	2.7799	3.6749	3.8393	4.8581	5.0746	5.0284	5.7766
C11	2.5050	3.4695	2.7837	2.7633	1.5058	2.1631	2.1692	2.1546	1.8229	2.3766		1.1084	1.5206	2.1256	2.4977	2.7391	2.8075	3.4598
H12	2.7261	3.7331	3.1130	2.5185	2.1552	2.5008	2.5199	3.0767	2.4041	2.7799	1.1084		2.1374	3.0387	2.7335	2.5088	3.1714	3.7212
C13	1.5124	2.1673	2.1837	2.1618	2.5257	2.8103	3.4883	2.7767	2.7026	3.6749	1.5206	2.1374		1.1098	1.5139	2.1650	2.1906	2.1622
H14	2.1453	2.5119	2.4991	3.0724	2.7292	3.1338	3.7323	2.5160	2.8626	3.8393	2.1256	3.0387	1.1098		2.1493	3.0760	2.4901	2.5294
C15	2.4782	2.7094	3.4579	2.7527	2.9933	2.6743	4.0045	3.3576	4.0912	4.8581	2.4977	2.7335	1.5139	2.1493		1.1057	1.1016	1.1025
H16	2.7760	3.1178	3.7981	2.5906	3.3330	2.8941	4.1693	3.9817	4.4079	5.0746	2.7391	2.5088	2.1650	3.0760	1.1057		1.7847	1.7787
H17	3.4583	3.7108	4.3355	3.7928	2.7057	2.1070	3.7196	2.9469	4.4868	5.0284	2.8075	3.1714	2.1906	2.4901	1.1016	1.7847		1.7786
H18	2.6775	2.4374	3.7015	3.0404	4.0173	3.7011	5.0635	4.2186	4.8634	5.7766	3.4598	3.7212	2.1622	2.5294	1.1025	1.7787	1.7786

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	111.358	C1	C13	H14	108.825
C1	C13	C15	109.949	H2	C1	H3	107.940
H2	C1	H4	107.666	H2	C1	C13	110.986
H3	C1	H4	107.444	H3	C1	C13	112.256
H4	C1	C13	110.364	C5	C11	S9	110.404
C5	C11	H12	110.135	C5	C11	C13	113.137
H6	C5	H7	107.331	H6	C5	H8	108.530
H6	C5	C11	111.043	H7	C5	H8	107.842
H7	C5	C11	111.604	H8	C5	C11	110.355
S9	C11	H12	107.699	S9	C11	C13	107.518
H10	S9	C11	95.651	C11	C13	H14	106.778
C11	C13	C15	110.796	H12	C11	C13	107.751
C13	C15	H16	110.513	C13	C15	H17	112.819
C13	C15	H18	110.477	H14	C13	C15	109.040
H16	C15	H17	107.915	H16	C15	H18	107.312
H17	C15	H18	107.594

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.505
2	H	0.143
3	H	0.177
4	H	0.146
5	C	-0.509
6	H	0.151
7	H	0.147
8	H	0.164
9	S	-0.338
10	H	0.173
11	C	0.030
12	H	0.131
13	C	0.035
14	H	0.118
15	C	-0.503
16	H	0.145
17	H	0.146
18	H	0.149

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

	x	y	z	Total
	-0.968	1.382	0.429	1.741
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.411	2.998	1.118
y	2.998	-47.464	0.664
z	1.118	0.664	-47.981

Traceless
	x	y	z
x	1.311	2.998	1.118
y	2.998	-0.268	0.664
z	1.118	0.664	-1.044

Polar
3z²-r²	-2.087
x²-y²	1.053
xy	2.998
xz	1.118
yz	0.664

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

	x	y	z
x	12.876	-0.137	0.009
y	-0.137	11.425	0.111
z	0.009	0.111	9.151

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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