CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-595.516281
Energy at 298.15K	-595.529187
HF Energy	-595.258035
Nuclear repulsion energy	305.244928

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3006	21.27
2	A	3162	3002	25.54
3	A	3154	2994	50.02
4	A	3150	2990	42.07
5	A	3145	2985	19.78
6	A	3100	2942	28.89
7	A	3096	2939	15.92
8	A	3080	2923	23.16
9	A	3076	2919	27.53
10	A	3062	2906	21.50
11	A	3055	2900	4.68
12	A	2736	2597	24.39
13	A	1559	1480	7.17
14	A	1552	1473	8.10
15	A	1551	1473	4.82
16	A	1548	1470	0.63
17	A	1536	1458	2.08
18	A	1529	1452	6.30
19	A	1462	1388	6.31
20	A	1462	1388	3.64
21	A	1427	1354	3.03
22	A	1413	1341	2.52
23	A	1365	1295	1.44
24	A	1345	1277	16.79
25	A	1311	1244	7.72
26	A	1263	1199	7.17
27	A	1208	1147	0.62
28	A	1173	1114	3.70
29	A	1118	1061	1.32
30	A	1066	1012	0.44
31	A	1053	1000	2.00
32	A	1005	954	5.71
33	A	963	914	0.97
34	A	918	871	3.88
35	A	893	848	0.85
36	A	818	776	0.57
37	A	797	757	7.43
38	A	735	698	1.36
39	A	463	439	0.14
40	A	406	386	0.06
41	A	388	368	1.09
42	A	260	247	0.22
43	A	249	236	0.34
44	A	215	204	0.15
45	A	205	195	1.82
46	A	171	162	18.85
47	A	99	94	0.71
48	A	65	62	6.13

Unscaled Zero Point Vibrational Energy (zpe) 35786.2 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 33968.2 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 B2PLYP/6-31G*

A	B	C
0.14870	0.05001	0.04001

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.144	1.878	0.032
H2	-1.166	2.004	-0.321
H3	-0.119	2.027	1.113
H4	0.495	2.622	-0.446
S5	-1.963	-0.456	-0.127
H6	-2.507	-1.247	0.408
C7	-0.536	-0.583	0.361
H8	-0.494	-0.434	1.444
H9	-0.151	-1.575	0.120
C10	0.364	0.471	-0.306
H11	0.337	0.331	-1.388
C12	2.374	-1.061	-0.142
H13	3.401	-1.136	0.215
H14	1.774	-1.829	0.338
H15	2.362	-1.218	-1.221
C16	1.811	0.328	0.188
H17	2.428	1.085	-0.297
H18	1.835	0.472	1.269

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0882	1.0911	1.0916	2.9634	3.9356	2.5136	2.7314	3.4542	1.5336	2.1546	3.8737	4.6568	4.1847	4.1753	2.4995	2.7118	2.7246
H2	1.0882		1.7751	1.7768	2.5934	3.5914	2.7482	3.0837	3.7461	2.1654	2.4893	4.6853	5.5680	4.8750	4.8613	3.4535	3.7096	3.7254
H3	1.0911	1.7751		1.7786	3.3319	4.1128	2.7478	2.5111	3.7362	2.1604	3.0559	4.1620	4.8167	4.3644	4.7040	2.7321	3.0599	2.5019
H4	1.0916	1.7768	1.7786		3.9522	4.9711	3.4622	3.7271	4.2841	2.1593	2.4821	4.1450	4.7961	4.6964	4.3389	2.7191	2.4738	3.0593
S5	2.9634	2.5934	3.3319	3.9522		1.0988	1.5128	2.1507	2.1435	2.5109	2.7382	4.3787	5.4176	4.0081	4.5250	3.8672	4.6567	4.1516
H6	3.9356	3.5914	4.1128	4.9711	1.0988		2.0798	2.4052	2.3956	3.4208	3.7149	4.9151	5.9120	4.3208	5.1335	4.6012	5.5035	4.7485
C7	2.5136	2.7482	2.7478	3.4622	1.5128	2.0798		1.0943	1.0910	1.5382	2.1574	2.9918	3.9788	2.6250	3.3617	2.5238	3.4646	2.7500
H8	2.7314	3.0837	2.5111	3.7271	2.1507	2.4052	1.0943		1.7809	2.1491	3.0487	3.3368	4.1442	2.8831	3.9835	2.7332	3.7253	2.5052
H9	3.4542	3.7461	3.7362	4.2841	2.1435	2.3956	1.0910	1.7809		2.1527	2.4788	2.5904	3.5806	1.9543	2.8703	2.7344	3.7287	3.0753
C10	1.5336	2.1654	2.1604	2.1593	2.5109	3.4208	1.5382	2.1491	2.1527		1.0909	2.5326	3.4758	2.7737	2.7713	1.5360	2.1539	2.1559
H11	2.1546	2.4893	3.0559	2.4821	2.7382	3.7149	2.1574	3.0487	2.4788	1.0909		2.7634	3.7564	3.1157	2.5546	2.1579	2.4764	3.0538
C12	3.8737	4.6853	4.1620	4.1450	4.3787	4.9151	2.9918	3.3368	2.5904	2.5326	2.7634		1.0903	1.0865	1.0897	1.5346	2.1518	2.1525
H13	4.6568	5.5680	4.8167	4.7961	5.4176	5.9120	3.9788	4.1442	3.5806	3.4758	3.7564	1.0903		1.7724	1.7745	2.1619	2.4783	2.4801
H14	4.1847	4.8750	4.3644	4.6964	4.0081	4.3208	2.6250	2.8831	1.9543	2.7737	3.1157	1.0865	1.7724		1.7741	2.1623	3.0528	2.4828
H15	4.1753	4.8613	4.7040	4.3389	4.5250	5.1335	3.3617	3.9835	2.8703	2.7713	2.5546	1.0897	1.7745	1.7741		2.1631	2.4823	3.0552
C16	2.4995	3.4535	2.7321	2.7191	3.8672	4.6012	2.5238	2.7332	2.7344	1.5360	2.1579	1.5346	2.1619	2.1623	2.1631		1.0905	1.0911
H17	2.7118	3.7096	3.0599	2.4738	4.6567	5.5035	3.4646	3.7253	3.7287	2.1539	2.4764	2.1518	2.4783	3.0528	2.4823	1.0905		1.7835
H18	2.7246	3.7254	2.5019	3.0593	4.1516	4.7485	2.7500	2.5052	3.0753	2.1559	3.0538	2.1525	2.4801	2.4828	3.0552	1.0911	1.7835

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	109.826	C1	C10	H11	109.201
C1	C10	C16	109.037	H2	C1	H3	109.084
H2	C1	H4	109.202	H2	C1	C10	110.208
H3	C1	H4	109.149	H3	C1	C10	109.646
H4	C1	C10	109.531	S5	C7	H8	110.130
S5	C7	H9	109.753	S5	C7	C10	110.765
H6	S5	C7	104.451	C7	C10	H11	109.105
C7	C10	C16	110.359	H8	C7	H9	109.164
H8	C7	C10	108.262	H9	C7	C10	108.725
C10	C16	C12	111.133	C10	C16	H17	109.002
C10	C16	H18	109.127	H11	C10	C16	109.293
C12	C16	H17	108.935	C12	C16	H18	108.950
H13	C12	H14	109.029	H13	C12	H15	108.979
H13	C12	C16	109.738	H14	C12	H15	109.220
H14	C12	C16	109.992	H15	C12	C16	109.861
H17	C16	H18	109.679

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.470
2	H	0.177
3	H	0.149
4	H	0.153
5	S	-0.082
6	H	0.088
7	C	-0.427
8	H	0.177
9	H	0.185
10	C	-0.119
11	H	0.156
12	C	-0.468
13	H	0.156
14	H	0.151
15	H	0.154
16	C	-0.272
17	H	0.149
18	H	0.142

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	12.083	0.343	0.165
y	0.343	9.799	-0.226
z	0.165	-0.226	8.537

<r²> (average value of r²) Å²

<r²>	288.139
(<r²>)^1/2	16.975

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

using model chemistry: B2PLYP/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
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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
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All results from a given calculation for C5H12S (1-Butanethiol, 2-methyl-)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)