CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-595.930168
Energy at 298.15K	-595.942894
Nuclear repulsion energy	307.039787

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3011	16.10
2	A	3125	3000	39.11
3	A	3121	2997	31.85
4	A	3117	2993	59.27
5	A	3112	2988	15.00
6	A	3069	2947	19.50
7	A	3061	2939	24.67
8	A	3045	2924	26.64
9	A	3041	2919	34.31
10	A	3031	2910	17.00
11	A	3023	2902	4.44
12	A	2699	2591	6.13
13	A	1503	1443	9.75
14	A	1496	1436	13.03
15	A	1494	1434	6.09
16	A	1492	1433	0.77
17	A	1478	1419	1.96
18	A	1469	1411	6.49
19	A	1408	1352	5.31
20	A	1406	1350	11.05
21	A	1382	1327	2.01
22	A	1370	1315	1.65
23	A	1321	1268	0.34
24	A	1304	1252	15.50
25	A	1276	1225	4.06
26	A	1226	1177	9.16
27	A	1183	1135	0.42
28	A	1147	1101	3.44
29	A	1093	1049	2.50
30	A	1054	1012	1.11
31	A	1028	987	2.39
32	A	975	936	5.88
33	A	949	911	1.80
34	A	899	863	3.83
35	A	868	833	1.94
36	A	797	765	0.52
37	A	788	756	8.86
38	A	724	695	1.03
39	A	448	430	0.21
40	A	394	378	0.13
41	A	373	358	1.38
42	A	253	243	0.39
43	A	240	230	0.09
44	A	205	197	0.44
45	A	198	190	0.83
46	A	138	133	16.67
47	A	91	88	1.97
48	A	57	54	7.20

Unscaled Zero Point Vibrational Energy (zpe) 35050.8 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 33652.3 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 B1B95/6-311G**

A	B	C
0.15170	0.05067	0.04052

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	1.883	0.013
H2	-1.035	2.063	-0.336
H3	0.011	2.105	1.084
H4	0.641	2.592	-0.494
S5	-2.200	-0.398	-0.148
H6	-2.639	-1.566	0.352
C7	-0.475	-0.560	0.447
H8	-0.451	-0.395	1.527
H9	-0.142	-1.575	0.238
C10	0.431	0.450	-0.250
H11	0.370	0.258	-1.328
C12	2.504	-1.082	-0.191
H13	3.570	-1.100	0.043
H14	2.043	-1.912	0.348
H15	2.397	-1.280	-1.260
C16	1.889	0.260	0.181
H17	2.476	1.061	-0.278
H18	1.962	0.417	1.263

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0911	1.0937	1.0916	3.1617	4.3456	2.5231	2.7697	3.4674	1.5246	2.1425	3.8972	4.6652	4.3310	4.1774	2.5088	2.6414	2.7622
H2	1.0911		1.7634	1.7639	2.7300	4.0269	2.7943	3.1394	3.7896	2.1818	2.4940	4.7370	5.5994	5.0740	4.8794	3.4738	3.6520	3.7750
H3	1.0937	1.7634		1.7669	3.5594	4.5860	2.7824	2.5808	3.7789	2.1669	3.0591	4.2424	4.9012	4.5615	4.7586	2.7831	3.0039	2.5866
H4	1.0916	1.7639	1.7669		4.1389	5.3626	3.4734	3.7681	4.3024	2.1663	2.4937	4.1309	4.7435	4.7919	4.3203	2.7299	2.4004	3.0929
S5	3.1617	2.7300	3.5594	4.1389		1.3434	1.8319	2.4217	2.4012	2.7663	2.9034	4.7536	5.8154	4.5323	4.8108	4.1545	4.9004	4.4698
H6	4.3456	4.0269	4.5860	5.3626	1.3434		2.3885	2.7461	2.4995	3.7217	3.8992	5.1945	6.2342	4.6954	5.2954	4.8854	5.7849	5.0927
C7	2.5231	2.7943	2.7824	3.4734	1.8319	2.3885		1.0925	1.0884	1.5254	2.1297	3.0910	4.1007	2.8600	3.4177	2.5161	3.4443	2.7494
H8	2.7697	3.1394	2.5808	3.7681	2.4217	2.7461	1.0925		1.7747	2.1565	3.0419	3.4862	4.3433	3.1481	4.0816	2.7777	3.7346	2.5596
H9	3.4674	3.7896	3.7789	4.3024	2.4012	2.4995	1.0884	1.7747		2.1600	2.4642	2.7259	3.7476	2.2144	2.9626	2.7379	3.7511	3.0739
C10	1.5246	2.1818	2.1669	2.1663	2.7663	3.7217	1.5254	2.1565	2.1600		1.0967	2.5781	3.5127	2.9213	2.8063	1.5320	2.1348	2.1531
H11	2.1425	2.4940	3.0591	2.4937	2.9034	3.8992	2.1297	3.0419	2.4642	1.0967		2.7644	3.7364	3.2119	2.5447	2.1410	2.4867	3.0456
C12	3.8972	4.7370	4.2424	4.1309	4.7536	5.1945	3.0910	3.4862	2.7259	2.5781	2.7644		1.0912	1.0915	1.0929	1.5225	2.1449	2.1575
H13	4.6652	5.5994	4.9012	4.7435	5.8154	6.2342	4.1007	4.3433	3.7476	3.5127	3.7364	1.0912		1.7557	1.7626	2.1667	2.4430	2.5248
H14	4.3310	5.0740	4.5615	4.7919	4.5323	4.6954	2.8600	3.1481	2.2144	2.9213	3.2119	1.0915	1.7557		1.7637	2.1839	3.0687	2.5035
H15	4.1774	4.8794	4.7586	4.3203	4.8108	5.2954	3.4177	4.0816	2.9626	2.8063	2.5447	1.0929	1.7626	1.7637		2.1695	2.5399	3.0718
C16	2.5088	3.4738	2.7831	2.7299	4.1545	4.8854	2.5161	2.7777	2.7379	1.5320	2.1410	1.5225	2.1667	2.1839	2.1695		1.0941	1.0961
H17	2.6414	3.6520	3.0039	2.4004	4.9004	5.7849	3.4443	3.7346	3.7511	2.1348	2.4867	2.1449	2.4430	3.0687	2.5399	1.0941		1.7478
H18	2.7622	3.7750	2.5866	3.0929	4.4698	5.0927	2.7494	2.5596	3.0739	2.1531	3.0456	2.1575	2.5248	2.5035	3.0718	1.0961	1.7478

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	111.637	C1	C10	H11	108.540
C1	C10	C16	110.330	H2	C1	H3	107.628
H2	C1	H4	107.824	H2	C1	C10	111.989
H3	C1	H4	107.901	H3	C1	C10	110.629
H4	C1	C10	110.708	S5	C7	H8	109.183
S5	C7	H9	107.893	S5	C7	C10	110.636
H6	S5	C7	96.353	C7	C10	H11	107.497
C7	C10	C16	110.769	H8	C7	H9	108.925
H8	C7	C10	109.822	H9	C7	C10	110.335
C10	C16	C12	115.144	C10	C16	H17	107.594
C10	C16	H18	108.897	H11	C10	C16	107.927
C12	C16	H17	109.017	C12	C16	H18	109.885
H13	C12	H14	107.101	H13	C12	H15	107.609
H13	C12	C16	110.909	H14	C12	H15	107.688
H14	C12	C16	112.280	H15	C12	C16	111.035
H17	C16	H18	105.881

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.305
2	H	0.143
3	H	0.122
4	H	0.124
5	S	-0.050
6	H	0.079
7	C	-0.394
8	H	0.168
9	H	0.178
10	C	-0.269
11	H	0.160
12	C	-0.336
13	H	0.127
14	H	0.120
15	H	0.124
16	C	-0.252
17	H	0.133
18	H	0.128

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

	x	y	z	Total
	1.492	-0.707	0.695	1.791
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.064	2.457	-1.325
y	2.457	-46.041	-1.612
z	-1.325	-1.612	-48.616

Traceless
	x	y	z
x	-2.736	2.457	-1.325
y	2.457	3.299	-1.612
z	-1.325	-1.612	-0.563

Polar
3z²-r²	-1.127
x²-y²	-4.023
xy	2.457
xz	-1.325
yz	-1.612

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

	x	y	z
x	13.471	0.281	0.270
y	0.281	10.969	-0.276
z	0.270	-0.276	9.256

<r²> (average value of r²) Å²

<r²>	284.753
(<r²>)^1/2	16.875

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

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

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