CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-595.761116
Energy at 298.15K	-595.774037
Nuclear repulsion energy	312.299520

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3021	24.96
2	A	3152	3018	26.71
3	A	3149	3016	30.63
4	A	3136	3003	32.82
5	A	3133	3001	57.99
6	A	3126	2994	0.83
7	A	3085	2954	17.16
8	A	3056	2927	20.45
9	A	3051	2922	34.74
10	A	3047	2918	20.06
11	A	3039	2910	4.67
12	A	2538	2430	56.82
13	A	1562	1496	4.38
14	A	1546	1481	10.50
15	A	1543	1478	26.07
16	A	1534	1469	3.40
17	A	1532	1468	5.04
18	A	1527	1462	2.63
19	A	1466	1404	7.50
20	A	1458	1396	20.88
21	A	1445	1384	7.69
22	A	1404	1345	0.62
23	A	1374	1316	0.53
24	A	1353	1296	1.66
25	A	1275	1221	31.28
26	A	1229	1177	3.82
27	A	1206	1155	13.33
28	A	1173	1123	1.04
29	A	1112	1065	2.28
30	A	1067	1022	15.72
31	A	1018	975	5.78
32	A	995	953	0.65
33	A	963	923	1.54
34	A	942	902	4.07
35	A	871	834	4.22
36	A	791	757	6.48
37	A	669	641	6.06
38	A	484	464	0.84
39	A	411	393	0.75
40	A	373	357	0.36
41	A	366	350	0.41
42	A	332	318	2.34
43	A	250	240	1.44
44	A	235	225	2.09
45	A	228	218	0.12
46	A	198	189	3.06
47	A	171	164	24.28
48	A	65	62	2.33

Unscaled Zero Point Vibrational Energy (zpe) 35414.9 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 33916.8 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 B3PW91/6-31G

A	B	C
0.12129	0.06871	0.04685

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.156	-1.673	0.126
H2	-2.040	-2.100	-0.361
H3	-0.296	-2.300	-0.125
H4	-1.310	-1.732	1.211
C5	0.500	1.893	-0.031
H6	-0.334	2.521	0.302
H7	1.410	2.290	0.432
H8	0.601	1.992	-1.117
S9	1.815	-0.606	-0.105
H10	2.741	0.274	0.408
C11	0.268	0.436	0.361
H12	0.164	0.345	1.450
C13	-0.957	-0.214	-0.315
H14	-0.779	-0.198	-1.401
C15	-2.235	0.595	-0.023
H16	-2.403	0.686	1.059
H17	-2.199	1.602	-0.449
H18	-3.106	0.086	-0.451

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0960	1.0939	1.0978	3.9349	4.2781	4.7316	4.2505	3.1655	4.3659	2.5559	2.7514	1.5372	2.1565	2.5160	2.8259	3.4850	2.6885
H2	1.0960		1.7714	1.7729	4.7441	4.9713	5.6401	4.9289	4.1424	5.3934	3.5047	3.7578	2.1756	2.5081	2.7238	3.1480	3.7070	2.4340
H3	1.0939	1.7714		1.7712	4.2687	4.8406	4.9288	4.4957	2.7069	4.0166	2.8359	3.1131	2.1968	2.5064	3.4862	3.8411	4.3537	3.7008
H4	1.0978	1.7729	1.7712		4.2375	4.4579	4.9176	4.7896	3.5726	4.5911	2.8129	2.5582	2.1811	3.0757	2.7918	2.6574	3.8295	3.0489
C5	3.9349	4.7441	4.2687	4.2375		1.0960	1.0956	1.0955	2.8237	2.7990	1.5260	2.1676	2.5773	2.8077	3.0274	3.3273	2.7468	4.0549
H6	4.2781	4.9713	4.8406	4.4579	1.0960		1.7638	1.7793	3.8155	3.8101	2.1710	2.5102	2.8725	3.2389	2.7261	2.8680	2.2109	3.7659
H7	4.7316	5.6401	4.9288	4.9176	1.0956	1.7638		1.7731	2.9727	2.4162	2.1788	2.5239	3.5261	3.7872	4.0456	4.1839	3.7783	5.1020
H8	4.2505	4.9289	4.4957	4.7896	1.0955	1.7793	1.7731		3.0405	3.1398	2.1718	3.0807	2.8176	2.6038	3.3455	3.9323	2.9047	4.2207
S9	3.1655	4.1424	2.7069	3.5726	2.8237	3.8155	2.9727	3.0405		1.3764	1.9224	2.4588	2.8075	2.9282	4.2248	4.5614	4.5936	4.9808
H10	4.3659	5.3934	4.0166	4.5911	2.7990	3.8101	2.4162	3.1398	1.3764		2.4792	2.7807	3.7999	3.9859	5.0051	5.2011	5.1869	5.9126
C11	2.5559	3.5047	2.8359	2.8129	1.5260	2.1710	2.1788	2.1718	1.9224	2.4792		1.0972	1.5429	2.1455	2.5370	2.7711	2.8461	3.4875
H12	2.7514	3.7578	3.1131	2.5582	2.1676	2.5102	2.5239	3.0807	2.4588	2.7807	1.0972		2.1641	3.0514	2.8259	2.6184	3.2816	3.7911
C13	1.5372	2.1756	2.1968	2.1811	2.5773	2.8725	3.5261	2.8176	2.8075	3.7999	1.5429	2.1641		1.1010	1.5402	2.1871	2.2040	2.1734
H14	2.1565	2.5081	2.5064	3.0757	2.8077	3.2389	3.7872	2.6038	2.9282	3.9859	2.1455	3.0514	1.1010		2.1559	3.0766	2.4821	2.5287
C15	2.5160	2.7238	3.4862	2.7918	3.0274	2.7261	4.0456	3.3455	4.2248	5.0051	2.5370	2.8259	1.5402	2.1559		1.0980	1.0943	1.0959
H16	2.8259	3.1480	3.8411	2.6574	3.3273	2.8680	4.1839	3.9323	4.5614	5.2011	2.7711	2.6184	2.1871	3.0766	1.0980		1.7765	1.7704
H17	3.4850	3.7070	4.3537	3.8295	2.7468	2.2109	3.7783	2.9047	4.5936	5.1869	2.8461	3.2816	2.2040	2.4821	1.0943	1.7765		1.7665
H18	2.6885	2.4340	3.7008	3.0489	4.0549	3.7659	5.1020	4.2207	4.9808	5.9126	3.4875	3.7911	2.1734	2.5287	1.0959	1.7704	1.7665

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	112.165	C1	C13	H14	108.529
C1	C13	C15	109.690	H2	C1	H3	107.976
H2	C1	H4	107.834	H2	C1	C13	110.303
H3	C1	H4	107.825	H3	C1	C13	112.120
H4	C1	C13	110.633	C5	C11	S9	109.405
C5	C11	H12	110.381	C5	C11	C13	114.247
H6	C5	H7	107.187	H6	C5	H8	108.570
H6	C5	C11	110.721	H7	C5	H8	108.043
H7	C5	C11	111.369	H8	C5	C11	110.815
S9	C11	H12	105.766	S9	C11	C13	107.722
H10	S9	C11	96.035	C11	C13	H14	107.306
C11	C13	C15	110.748	H12	C11	C13	108.945
C13	C15	H16	110.888	C13	C15	H17	112.464
C13	C15	H18	109.927	H14	C13	C15	108.275
H16	C15	H17	108.260	H16	C15	H18	107.602
H17	C15	H18	107.522

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.474
2	H	0.156
3	H	0.189
4	H	0.156
5	C	-0.468
6	H	0.173
7	H	0.162
8	H	0.182
9	S	-0.002
10	H	0.047
11	C	-0.367
12	H	0.193
13	C	-0.129
14	H	0.172
15	C	-0.475
16	H	0.157
17	H	0.163
18	H	0.165

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

	x	y	z	Total
	-1.140	1.744	0.732	2.208
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.782	3.353	1.889
y	3.353	-47.882	0.572
z	1.889	0.572	-48.045

Traceless
	x	y	z
x	1.181	3.353	1.889
y	3.353	-0.468	0.572
z	1.889	0.572	-0.713

Polar
3z²-r²	-1.426
x²-y²	1.100
xy	3.353
xz	1.889
yz	0.572

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	254.452
(<r²>)^1/2	15.952

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

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

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