CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-595.940106
Energy at 298.15K	-595.952950
Nuclear repulsion energy	301.882332

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	2983	53.97
2	A'	3100	2981	62.39
3	A'	3069	2951	22.04
4	A'	3033	2916	2.54
5	A'	3029	2912	36.22
6	A'	3011	2896	8.43
7	A'	2689	2585	4.98
8	A'	1505	1447	11.11
9	A'	1501	1443	8.65
10	A'	1489	1432	1.14
11	A'	1479	1422	6.81
12	A'	1416	1362	8.06
13	A'	1384	1331	0.40
14	A'	1338	1287	17.41
15	A'	1256	1207	6.90
16	A'	1205	1158	2.52
17	A'	1142	1098	2.08
18	A'	1019	980	0.48
19	A'	984	946	1.24
20	A'	871	837	0.31
21	A'	782	752	1.17
22	A'	761	732	5.58
23	A'	522	502	0.93
24	A'	374	360	0.41
25	A'	246	237	1.03
26	A'	240	231	0.11
27	A'	178	172	1.49
28	A"	3123	3003	12.92
29	A"	3100	2981	14.42
30	A"	3094	2975	8.56
31	A"	3062	2945	13.48
32	A"	3028	2911	31.89
33	A"	1491	1434	0.93
34	A"	1479	1422	0.62
35	A"	1396	1343	10.91
36	A"	1368	1315	0.89
37	A"	1313	1263	0.00
38	A"	1212	1166	3.02
39	A"	1095	1053	0.09
40	A"	978	941	0.10
41	A"	953	916	0.68
42	A"	920	885	0.21
43	A"	767	738	2.56
44	A"	362	348	0.01
45	A"	234	225	0.10
46	A"	179	172	12.69
47	A"	100	96	1.46
48	A"	55	53	5.36

Unscaled Zero Point Vibrational Energy (zpe) 35015.8 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 33671.2 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 B3PW91/cc-pVTZ

A	B	C
0.19920	0.04002	0.03733

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.534	0.657	0.000
H2	1.888	1.694	0.000
S3	-2.534	-0.263	0.000
H4	-2.934	-1.547	0.000
C5	-0.732	-0.585	0.000
C6	0.000	0.750	0.000
C7	2.083	-0.008	1.261
C8	2.083	-0.008	-1.261
H9	-0.484	-1.169	0.886
H10	-0.484	-1.169	-0.886
H11	-0.318	1.324	-0.876
H12	-0.318	1.324	0.876
H13	3.172	0.057	-1.289
H14	3.172	0.057	1.289
H15	1.821	-1.067	1.306
H16	1.821	-1.067	-1.306
H17	1.697	0.470	2.164
H18	1.697	0.470	-2.164

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0959	4.1702	4.9820	2.5838	1.5366	1.5270	1.5270	2.8621	2.8621	2.1540	2.1540	2.1696	2.1696	2.1819	2.1819	2.1781	2.1781
H2	1.0959		4.8354	5.8101	3.4726	2.1110	2.1265	2.1265	3.8223	3.8223	2.4019	2.4019	2.4479	2.4479	3.0553	3.0553	2.4934	2.4934
S3	4.1702	4.8354		1.3450	1.8304	2.7285	4.7920	4.7920	2.4097	2.4097	2.8629	2.8629	5.8585	5.8585	4.6164	4.6164	4.8081	4.8081
H4	4.9820	5.8101	1.3450		2.4032	3.7261	5.3969	5.3969	2.6325	2.6325	3.9818	3.9818	6.4439	6.4439	4.9541	4.9541	5.4953	5.4953
C5	2.5838	3.4726	1.8304	2.4032		1.5224	3.1374	3.1374	1.0894	1.0894	2.1409	2.1409	4.1613	4.1613	2.9072	2.9072	3.4199	3.4199
C6	1.5366	2.1110	2.7285	3.7261	1.5224		2.5494	2.5494	2.1683	2.1683	1.0945	1.0945	3.4938	3.4938	2.8847	2.8847	2.7641	2.7641
C7	1.5270	2.1265	4.7920	5.3969	3.1374	2.5494		2.5210	2.8422	3.5416	3.4782	2.7714	2.7736	1.0920	1.0927	2.7887	1.0924	3.4791
C8	1.5270	2.1265	4.7920	5.3969	3.1374	2.5494	2.5210		3.5416	2.8422	2.7714	3.4782	1.0920	2.7736	2.7887	1.0927	3.4791	1.0924
H9	2.8621	3.8223	2.4097	2.6325	1.0894	2.1683	2.8422	3.5416		1.7711	3.0572	2.4987	4.4274	3.8776	2.3449	3.1817	3.0132	4.0920
H10	2.8621	3.8223	2.4097	2.6325	1.0894	2.1683	3.5416	2.8422	1.7711		2.4987	3.0572	3.8776	4.4274	3.1817	2.3449	4.0920	3.0132
H11	2.1540	2.4019	2.8629	3.9818	2.1409	1.0945	3.4782	2.7714	3.0572	2.4987		1.7522	3.7357	4.2981	3.8793	3.2364	3.7455	2.5387
H12	2.1540	2.4019	2.8629	3.9818	2.1409	1.0945	2.7714	3.4782	2.4987	3.0572	1.7522		4.2981	3.7357	3.2364	3.8793	2.5387	3.7455
H13	2.1696	2.4479	5.8585	6.4439	4.1613	3.4938	2.7736	1.0920	4.4274	3.8776	3.7357	4.2981		2.5785	3.1343	1.7582	3.7779	1.7644
H14	2.1696	2.4479	5.8585	6.4439	4.1613	3.4938	1.0920	2.7736	3.8776	4.4274	4.2981	3.7357	2.5785		1.7582	3.1343	1.7644	3.7779
H15	2.1819	3.0553	4.6164	4.9541	2.9072	2.8847	1.0927	2.7887	2.3449	3.1817	3.8793	3.2364	3.1343	1.7582		2.6111	1.7654	3.7970
H16	2.1819	3.0553	4.6164	4.9541	2.9072	2.8847	2.7887	1.0927	3.1817	2.3449	3.2364	3.8793	1.7582	3.1343	2.6111		3.7970	1.7654
H17	2.1781	2.4934	4.8081	5.4953	3.4199	2.7641	1.0924	3.4791	3.0132	4.0920	3.7455	2.5387	3.7779	1.7644	1.7654	3.7970		4.3279
H18	2.1781	2.4934	4.8081	5.4953	3.4199	2.7641	3.4791	1.0924	4.0920	3.0132	2.5387	3.7455	1.7644	3.7779	3.7970	1.7654	4.3279

picture of 1-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	115.269	C1	C6	H11	108.739
C1	C6	H12	108.739	C1	C7	H14	110.777
C1	C7	H15	111.718	C1	C7	H17	111.435
C1	C8	H13	110.777	C1	C8	H16	111.718
C1	C8	H18	111.435	H2	C1	C6	105.399
H2	C1	C7	107.199	H2	C1	C8	107.199
S3	C5	C6	108.587	S3	C5	H9	108.559
S3	C5	H10	108.559	H4	S3	C5	97.183
C5	C6	H11	108.689	C5	C6	H12	108.689
C6	C1	C7	112.643	C6	C1	C8	112.643
C6	C5	H9	111.153	C6	C5	H10	111.153
C7	C1	C8	111.275	H9	C5	H10	108.761
H11	C6	H12	106.352	H13	C8	H16	107.173
H13	C8	H18	107.747	H14	C7	H15	107.173
H14	C7	H17	107.747	H15	C7	H17	107.791
H16	C8	H18	107.791

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	H	0.089
3	S	-0.179
4	H	0.090
5	C	-0.176
6	C	-0.170
7	C	-0.283
8	C	-0.283
9	H	0.112
10	H	0.112
11	H	0.102
12	H	0.102
13	H	0.094
14	H	0.094
15	H	0.086
16	H	0.086
17	H	0.094
18	H	0.094

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

	x	y	z	Total
	1.586	-0.716	0.000	1.740
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.991	3.030	0.000
y	3.030	-45.083	0.000
z	0.000	0.000	-48.909

Traceless
	x	y	z
x	-3.995	3.030	0.000
y	3.030	4.868	0.000
z	0.000	0.000	-0.872

Polar
3z²-r²	-1.744
x²-y²	-5.909
xy	3.030
xz	0.000
yz	0.000

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>	309.252
(<r²>)^1/2	17.586

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

using model chemistry: B3PW91/cc-pVTZ

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, 3-methyl-)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)