CCCBDB calculation results Page

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

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-590.804898
Energy at 298.15K	-590.818102
Nuclear repulsion energy	303.499250

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 HF/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3338	3023	11.19
2	A	3277	2967	25.86
3	A	3273	2964	64.04
4	A	3262	2954	28.76
5	A	3255	2948	33.60
6	A	3253	2946	23.34
7	A	3230	2925	3.78
8	A	3219	2915	8.38
9	A	3200	2898	8.71
10	A	3197	2896	50.18
11	A	3193	2891	1.89
12	A	2623	2375	37.15
13	A	1680	1522	12.30
14	A	1675	1517	13.34
15	A	1672	1514	4.14
16	A	1671	1514	1.16
17	A	1655	1499	3.59
18	A	1638	1483	10.48
19	A	1582	1432	8.26
20	A	1577	1429	9.98
21	A	1522	1379	2.60
22	A	1504	1362	2.07
23	A	1473	1334	0.35
24	A	1444	1308	19.19
25	A	1410	1277	13.79
26	A	1358	1229	7.47
27	A	1288	1167	1.01
28	A	1246	1128	3.38
29	A	1187	1075	2.20
30	A	1119	1014	5.98
31	A	1097	993	5.04
32	A	1070	969	4.23
33	A	991	897	0.24
34	A	951	861	7.64
35	A	931	843	1.34
36	A	875	793	2.12
37	A	815	738	12.63
38	A	733	664	9.67
39	A	493	446	0.30
40	A	419	380	0.27
41	A	413	374	1.62
42	A	281	254	0.19
43	A	254	230	1.41
44	A	236	214	0.10
45	A	214	194	2.58
46	A	150	136	21.64
47	A	103	94	0.63
48	A	65	59	15.74

Unscaled Zero Point Vibrational Energy (zpe) 37554.6 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 34009.5 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 HF/3-21G

A	B	C
0.14717	0.04906	0.03948

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

Geometric Data calculated at HF/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.044	1.913	-0.007
H2	-0.978	2.096	-0.314
H3	0.131	2.157	1.047
H4	0.692	2.579	-0.566
S5	-2.245	-0.407	-0.178
H6	-2.769	-1.452	0.502
C7	-0.476	-0.510	0.517
H8	-0.514	-0.246	1.563
H9	-0.162	-1.534	0.405
C10	0.450	0.446	-0.247
H11	0.377	0.224	-1.306
C12	2.511	-1.127	-0.223
H13	3.560	-1.180	0.048
H14	2.005	-1.956	0.256
H15	2.434	-1.255	-1.297
C16	1.915	0.230	0.202
H17	2.518	1.022	-0.230
H18	1.973	0.339	1.281

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0823	1.0856	1.0843	3.2631	4.4150	2.5323	2.7272	3.4770	1.5408	2.1560	3.9209	4.6829	4.3462	4.1728	2.5255	2.6393	2.8040
H2	1.0823		1.7572	1.7563	2.8086	4.0576	2.7807	3.0373	3.7890	2.1832	2.5143	4.7504	5.6081	5.0645	4.8821	3.4811	3.6581	3.7875
H3	1.0856	1.7572		1.7589	3.7039	4.6616	2.7852	2.5407	3.7570	2.1682	3.0545	4.2491	4.8869	4.5885	4.7366	2.7580	2.9349	2.5985
H4	1.0843	1.7563	1.7589		4.2059	5.4190	3.4747	3.7371	4.3107	2.1698	2.4878	4.1420	4.7671	4.7925	4.2739	2.7572	2.4228	3.1734
S5	3.2631	2.8086	3.7039	4.2059		1.3527	1.9038	2.4606	2.4389	2.8280	2.9236	4.8106	5.8606	4.5453	4.8853	4.2259	4.9733	4.5260
H6	4.4150	4.0576	4.6616	5.4190	1.3527		2.4791	2.7685	2.6096	3.8113	3.9972	5.3393	6.3507	4.8073	5.5085	4.9858	5.8831	5.1290
C7	2.5323	2.7807	2.7852	3.4747	1.9038	2.4791		1.0794	1.0769	1.5344	2.1426	3.1385	4.1178	2.8844	3.5092	2.5225	3.4451	2.7026
H8	2.7272	3.0373	2.5407	3.7371	2.4606	2.7685	1.0794		1.7674	2.1645	3.0411	3.6218	4.4458	3.3141	4.2298	2.8249	3.7441	2.5711
H9	3.4770	3.7890	3.7570	4.3107	2.4389	2.6096	1.0769	1.7674		2.1722	2.5118	2.7759	3.7558	2.2138	3.1168	2.7325	3.7576	2.9727
C10	1.5408	2.1832	2.1682	2.1698	2.8280	3.8113	1.5344	2.1645	2.1722		1.0847	2.5925	3.5212	2.9058	2.8164	1.5473	2.1467	2.1604
H11	2.1560	2.5143	3.0545	2.4878	2.9236	3.9972	2.1426	3.0411	2.5118	1.0847		2.7482	3.7328	3.1383	2.5337	2.1541	2.5255	3.0425
C12	3.9209	4.7504	4.2491	4.1420	4.8106	5.3393	3.1385	3.6218	2.7759	2.5925	2.7482		1.0844	1.0831	1.0848	1.5416	2.1490	2.1679
H13	4.6829	5.6081	4.8869	4.7671	5.8606	6.3507	4.1178	4.4458	3.7558	3.5212	3.7328	1.0844		1.7499	1.7558	2.1716	2.4516	2.5186
H14	4.3462	5.0645	4.5885	4.7925	4.5453	4.8073	2.8844	3.3141	2.2138	2.9058	3.1383	1.0831	1.7499		1.7573	2.1889	3.0613	2.5141
H15	4.1728	4.8821	4.7366	4.2739	4.8853	5.5085	3.5092	4.2298	3.1168	2.8164	2.5337	1.0848	1.7558	1.7573		2.1732	2.5164	3.0662
C16	2.5255	3.4811	2.7580	2.7572	4.2259	4.9858	2.5225	2.8249	2.7325	1.5473	2.1541	1.5416	2.1716	2.1889	2.1732		1.0854	1.0862
H17	2.6393	3.6581	2.9349	2.4228	4.9733	5.8831	3.4451	3.7441	3.7576	2.1467	2.5255	2.1490	2.4516	3.0613	2.5164	1.0854		1.7457
H18	2.8040	3.7875	2.5985	3.1734	4.5260	5.1290	2.7026	2.5711	2.9727	2.1604	3.0425	2.1679	2.5186	2.5141	3.0662	1.0862	1.7457

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	110.864	C1	C10	H11	109.174
C1	C10	C16	109.733	H2	C1	H3	108.299
H2	C1	H4	108.312	H2	C1	C10	111.471
H3	C1	H4	108.304	H3	C1	C10	110.081
H4	C1	C10	110.285	S5	C7	H8	107.927
S5	C7	H9	106.498	S5	C7	C10	110.212
H6	S5	C7	97.720	C7	C10	H11	108.563
C7	C10	C16	109.878	H8	C7	H9	110.096
H8	C7	C10	110.596	H9	C7	C10	111.373
C10	C16	C12	114.133	C10	C16	H17	107.969
C10	C16	H18	108.985	H11	C10	C16	108.584
C12	C16	H17	108.530	C12	C16	H18	109.962
H13	C12	H14	107.667	H13	C12	H15	108.075
H13	C12	C16	110.361	H14	C12	H15	108.312
H14	C12	C16	111.827	H15	C12	C16	110.470
H17	C16	H18	107.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.561	-0.300	-0.554
2	H	0.232	0.103	0.188
3	H	0.196	0.040	0.136
4	H	0.202	0.040	0.125
5	S	0.008	-0.401	-0.412
6	H	0.064	0.223	0.239
7	C	-0.618	-0.261	-0.461
8	H	0.244	0.102	0.207
9	H	0.254	0.109	0.206
10	C	-0.308	0.506	0.329
11	H	0.237	-0.066	0.060
12	C	-0.590	-0.145	-0.278
13	H	0.206	0.052	0.095
14	H	0.198	0.022	0.066
15	H	0.204	0.021	0.071
16	C	-0.389	-0.057	-0.147
17	H	0.216	0.010	0.067
18	H	0.205	0.000	0.061

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

	x	y	z	Total
	1.756	-0.765	1.147	2.233
CHELPG	1.433	-0.707	0.935	1.851
AIM
ESP	1.755	-0.792	1.170	2.253

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.667	2.595	-2.526
y	2.595	-47.257	-1.708
z	-2.526	-1.708	-48.907

Traceless
	x	y	z
x	-3.585	2.595	-2.526
y	2.595	3.030	-1.708
z	-2.526	-1.708	0.555

Polar
3z²-r²	1.109
x²-y²	-4.410
xy	2.595
xz	-2.526
yz	-1.708

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

	x	y	z
x	11.785	0.578	0.250
y	0.578	9.008	-0.461
z	0.250	-0.461	7.833

<r²> (average value of r²) Å²

<r²>	292.314
(<r²>)^1/2	17.097

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

using model chemistry: HF/3-21G

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: HF/3-21G

States and conformations

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