CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-595.849666
Energy at 298.15K	-595.862267
HF Energy	-595.849666
Nuclear repulsion energy	303.848293

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3024	21.28
2	A	3072	3019	31.69
3	A	3062	3010	59.78
4	A	3057	3004	67.97
5	A	3054	3002	12.13
6	A	3009	2958	26.10
7	A	3000	2949	27.25
8	A	2984	2933	34.27
9	A	2982	2931	51.84
10	A	2970	2919	22.59
11	A	2963	2912	8.00
12	A	2645	2599	18.82
13	A	1485	1460	10.63
14	A	1478	1453	13.59
15	A	1478	1452	2.02
16	A	1475	1450	0.56
17	A	1462	1437	1.91
18	A	1455	1430	6.32
19	A	1391	1367	10.61
20	A	1389	1365	1.60
21	A	1359	1336	3.25
22	A	1346	1323	1.90
23	A	1304	1281	1.67
24	A	1286	1264	16.77
25	A	1255	1234	7.87
26	A	1207	1186	7.79
27	A	1155	1135	0.57
28	A	1121	1102	3.50
29	A	1067	1048	1.44
30	A	1019	1002	0.79
31	A	1009	992	1.98
32	A	964	948	5.60
33	A	925	909	0.63
34	A	878	863	3.50
35	A	856	841	0.88
36	A	786	773	0.95
37	A	758	745	8.83
38	A	699	687	1.75
39	A	451	444	0.15
40	A	394	387	0.09
41	A	375	368	1.39
42	A	248	244	0.05
43	A	238	234	0.48
44	A	202	199	0.17
45	A	196	193	1.48
46	A	140	138	15.30
47	A	89	87	1.18
48	A	51	50	6.35

Unscaled Zero Point Vibrational Energy (zpe) 34433.4 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 33841.1 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 B97D3/6-31+G**

A	B	C
0.14738	0.04957	0.03964

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	1.913	0.006
H2	-1.009	2.109	-0.345
H3	0.047	2.146	1.081
H4	0.686	2.609	-0.513
S5	-2.229	-0.405	-0.159
H6	-2.676	-1.545	0.410
C7	-0.487	-0.541	0.469
H8	-0.480	-0.346	1.551
H9	-0.151	-1.569	0.294
C10	0.439	0.457	-0.246
H11	0.376	0.255	-1.329
C12	2.517	-1.111	-0.202
H13	3.590	-1.139	0.033
H14	2.046	-1.948	0.330
H15	2.406	-1.295	-1.281
C16	1.908	0.244	0.189
H17	2.509	1.048	-0.265
H18	1.984	0.387	1.280

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0976	1.1007	1.0989	3.2291	4.3995	2.5476	2.7818	3.4983	1.5385	2.1595	3.9326	4.7030	4.3768	4.2047	2.5328	2.6560	2.8000
H2	1.0976		1.7749	1.7759	2.8003	4.0867	2.8209	3.1470	3.8303	2.1992	2.5146	4.7773	5.6430	5.1237	4.9116	3.5034	3.6752	3.8160
H3	1.1007	1.7749		1.7789	3.6369	4.6361	2.8076	2.5908	3.8028	2.1834	3.0808	4.2846	4.9440	4.6181	4.7943	2.8068	3.0128	2.6238
H4	1.0989	1.7759	1.7789		4.2085	5.4240	3.5025	3.7892	4.3372	2.1829	2.5106	4.1580	4.7726	4.8305	4.3348	2.7533	2.4125	3.1364
S5	3.2291	2.8003	3.6369	4.2085		1.3506	1.8567	2.4471	2.4248	2.8056	2.9313	4.7988	5.8685	4.5717	4.8511	4.2024	4.9568	4.5217
H6	4.3995	4.0867	4.6361	5.4240	1.3506		2.4092	2.7503	2.5283	3.7612	3.9477	5.2476	6.2911	4.7405	5.3620	4.9264	5.8367	5.1192
C7	2.5476	2.8209	2.8076	3.5025	1.8567	2.4092		1.0997	1.0954	1.5381	2.1476	3.1308	4.1439	2.9013	3.4641	2.5363	3.4699	2.7612
H8	2.7818	3.1470	2.5908	3.7892	2.4471	2.7503	1.0997		1.7841	2.1724	3.0643	3.5556	4.4158	3.2309	4.1532	2.8120	3.7649	2.5846
H9	3.4983	3.8303	3.8028	4.3372	2.4248	2.5283	1.0954	1.7841		2.1782	2.4980	2.7523	3.7748	2.2299	3.0155	2.7455	3.7730	3.0585
C10	1.5385	2.1992	2.1834	2.1829	2.8056	3.7612	1.5381	2.1724	2.1782		1.1036	2.6034	3.5428	2.9495	2.8299	1.5466	2.1522	2.1720
H11	2.1595	2.5146	3.0808	2.5106	2.9313	3.9477	2.1476	3.0643	2.4980	1.1036		2.7784	3.7586	3.2245	2.5543	2.1566	2.5116	3.0673
C12	3.9326	4.7773	4.2846	4.1580	4.7988	5.2476	3.1308	3.5556	2.7523	2.6034	2.7784		1.0988	1.0985	1.1002	1.5362	2.1600	2.1742
H13	4.7030	5.6430	4.9440	4.7726	5.8685	6.2911	4.1439	4.4158	3.7748	3.5428	3.7586	1.0988		1.7686	1.7760	2.1829	2.4577	2.5427
H14	4.3768	5.1237	4.6181	4.8305	4.5717	4.7405	2.9013	3.2309	2.2299	2.9495	3.2245	1.0985	1.7686		1.7756	2.2013	3.0898	2.5222
H15	4.2047	4.9116	4.7943	4.3348	4.8511	5.3620	3.4641	4.1532	3.0155	2.8299	2.5543	1.1002	1.7760	1.7756		2.1858	2.5562	3.0934
C16	2.5328	3.5034	2.8068	2.7533	4.2024	4.9264	2.5363	2.8120	2.7455	1.5466	2.1566	1.5362	2.1829	2.2013	2.1858		1.1014	1.1032
H17	2.6560	3.6752	3.0128	2.4125	4.9568	5.8367	3.4699	3.7649	3.7730	2.1522	2.5116	2.1600	2.4577	3.0898	2.5562	1.1014		1.7606
H18	2.8000	3.8160	2.6238	3.1364	4.5217	5.1192	2.7612	2.5846	3.0585	2.1720	3.0673	2.1742	2.5427	2.5222	3.0934	1.1032	1.7606

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	112.028	C1	C10	H11	108.326
C1	C10	C16	110.228	H2	C1	H3	107.621
H2	C1	H4	107.779	H2	C1	C10	112.284
H3	C1	H4	107.844	H3	C1	C10	110.482
H4	C1	C10	110.661	S5	C7	H8	109.291
S5	C7	H9	107.616	S5	C7	C10	111.606
H6	S5	C7	96.789	C7	C10	H11	107.537
C7	C10	C16	111.014	H8	C7	H9	108.396
H8	C7	C10	109.499	H9	C7	C10	110.359
C10	C16	C12	115.640	C10	C16	H17	107.568
C10	C16	H18	108.915	H11	C10	C16	107.528
C12	C16	H17	108.555	C12	C16	H18	109.860
H13	C12	H14	107.090	H13	C12	H15	107.660
H13	C12	C16	110.885	H14	C12	H15	107.695
H14	C12	C16	112.367	H15	C12	C16	110.927
H17	C16	H18	105.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.593
2	H	0.164
3	H	0.151
4	H	0.148
5	S	-0.086
6	H	0.067
7	C	-0.573
8	H	0.183
9	H	0.179
10	C	0.265
11	H	0.148
12	C	-0.612
13	H	0.155
14	H	0.146
15	H	0.155
16	C	-0.184
17	H	0.145
18	H	0.142

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

	x	y	z	Total
	1.510	-0.664	0.757	1.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.666	2.340	-1.543
y	2.340	-46.714	-1.765
z	-1.543	-1.765	-48.772

Traceless
	x	y	z
x	-2.923	2.340	-1.543
y	2.340	3.005	-1.765
z	-1.543	-1.765	-0.082

Polar
3z²-r²	-0.163
x²-y²	-3.952
xy	2.340
xz	-1.543
yz	-1.765

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

	x	y	z
x	14.379	0.186	0.127
y	0.186	11.882	0.112
z	0.127	0.112	10.489

<r²> (average value of r²) Å²

<r²>	290.790
(<r²>)^1/2	17.053

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

using model chemistry: B97D3/6-31+G**

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 (1-Butanethiol, 2-methyl-)

using model chemistry: B97D3/6-31+G**

States and conformations

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