CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-588.987591
Energy at 298.15K	-588.999889
Nuclear repulsion energy	294.560610

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3122	8.57
2	A'	3371	3119	7.53
3	A'	3244	3002	8.02
4	A'	3223	2982	5.99
5	A'	3209	2969	3.19
6	A'	3197	2957	4.74
7	A'	2836	2624	35.87
8	A'	1654	1530	2.70
9	A'	1650	1526	4.70
10	A'	1640	1517	0.65
11	A'	1623	1502	2.80
12	A'	1539	1424	0.93
13	A'	1470	1360	4.05
14	A'	1421	1315	21.14
15	A'	1345	1245	11.87
16	A'	1262	1167	3.96
17	A'	1193	1104	6.82
18	A'	1078	998	2.17
19	A'	1031	954	3.77
20	A'	947	877	0.38
21	A'	842	779	1.71
22	A'	802	742	1.26
23	A'	537	496	1.85
24	A'	377	348	0.30
25	A'	248	230	0.73
26	A'	222	205	0.14
27	A'	181	168	0.60
28	A"	3373	3120	0.90
29	A"	3369	3117	1.59
30	A"	3328	3079	10.28
31	A"	3299	3052	5.60
32	A"	3209	2969	5.65
33	A"	1648	1525	0.51
34	A"	1641	1518	0.16
35	A"	1522	1408	0.54
36	A"	1453	1344	6.30
37	A"	1378	1275	0.04
38	A"	1274	1178	2.04
39	A"	1151	1065	1.23
40	A"	1017	941	0.02
41	A"	1016	940	0.28
42	A"	980	907	1.00
43	A"	798	738	3.09
44	A"	357	330	0.04
45	A"	213	197	0.12
46	A"	165	152	7.38
47	A"	96	88	0.95
48	A"	57	53	1.70

Unscaled Zero Point Vibrational Energy (zpe) 37427.7 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 34628.1 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 BLYP/STO-3G

A	B	C
0.18815	0.03805	0.03552

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.665	-0.440	0.000
H2	2.613	0.149	0.000
S3	-2.218	1.385	0.000
H4	-3.288	0.519	0.000
C5	-0.963	0.014	0.000
C6	0.488	0.625	0.000
C7	1.665	-1.332	1.298
C8	1.665	-1.332	-1.298
H9	-1.095	-0.631	0.897
H10	-1.095	-0.631	-0.897
H11	0.605	1.275	-0.895
H12	0.605	1.275	0.895
H13	2.566	-1.979	-1.317
H14	2.566	-1.979	1.317
H15	0.771	-1.986	1.334
H16	0.771	-1.986	-1.334
H17	1.673	-0.697	2.207
H18	1.673	-0.697	-2.207

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1157	4.2908	5.0454	2.6670	1.5874	1.5749	1.5749	2.9085	2.9085	2.2060	2.2060	2.2164	2.2164	2.2288	2.2288	2.2223	2.2223
H2	1.1157		4.9868	5.9128	3.5783	2.1777	2.1853	2.1853	3.8936	3.8936	2.4699	2.4699	2.5026	2.5026	3.1189	3.1189	2.5441	2.5441
S3	4.2908	4.9868		1.3763	1.8585	2.8109	4.9139	4.9139	2.4759	2.4759	2.9641	2.9641	5.9943	5.9943	4.6984	4.6984	4.9342	4.9342
H4	5.0454	5.9128	1.3763		2.3795	3.7776	5.4449	5.4449	2.6341	2.6341	4.0660	4.0660	6.4992	6.4992	4.9529	4.9529	5.5643	5.5643
C5	2.6670	3.5783	1.8585	2.3795		1.5739	3.2255	3.2255	1.1130	1.1130	2.2023	2.2023	4.2610	4.2610	2.9641	2.9641	3.5106	3.5106
C6	1.5874	2.1777	2.8109	3.7776	1.5739		2.6267	2.6267	2.2106	2.2106	1.1127	1.1127	3.5817	3.5817	2.9451	2.9451	2.8326	2.8326
C7	1.5749	2.1853	4.9139	5.4449	3.2255	2.6267		2.5961	2.8757	3.5956	3.5679	2.8428	2.8403	1.1087	1.1081	2.8555	1.1088	3.5623
C8	1.5749	2.1853	4.9139	5.4449	3.2255	2.6267	2.5961		3.5956	2.8757	2.8428	3.5679	1.1087	2.8403	2.8555	1.1081	3.5623	1.1088
H9	2.9085	3.8936	2.4759	2.6341	1.1130	2.2106	2.8757	3.5956		1.7945	3.1203	2.5540	4.4853	3.9231	2.3468	3.2086	3.0625	4.1595
H10	2.9085	3.8936	2.4759	2.6341	1.1130	2.2106	3.5956	2.8757	1.7945		2.5540	3.1203	3.9231	4.4853	3.2086	2.3468	4.1595	3.0625
H11	2.2060	2.4699	2.9641	4.0660	2.2023	1.1127	3.5679	2.8428	3.1203	2.5540		1.7905	3.8219	4.3958	3.9533	3.2942	3.8283	2.5983
H12	2.2060	2.4699	2.9641	4.0660	2.2023	1.1127	2.8428	3.5679	2.5540	3.1203	1.7905		4.3958	3.8219	3.2942	3.9533	2.5983	3.8283
H13	2.2164	2.5026	5.9943	6.4992	4.2610	3.5817	2.8403	1.1087	4.4853	3.9231	3.8219	4.3958		2.6340	3.2012	1.7945	3.8548	1.7977
H14	2.2164	2.5026	5.9943	6.4992	4.2610	3.5817	1.1087	2.8403	3.9231	4.4853	4.3958	3.8219	2.6340		1.7945	3.2012	1.7977	3.8548
H15	2.2288	3.1189	4.6984	4.9529	2.9641	2.9451	1.1081	2.8555	2.3468	3.2086	3.9533	3.2942	3.2012	1.7945		2.6680	1.7985	3.8746
H16	2.2288	3.1189	4.6984	4.9529	2.9641	2.9451	2.8555	1.1081	3.2086	2.3468	3.2942	3.9533	1.7945	3.2012	2.6680		3.8746	1.7985
H17	2.2223	2.5441	4.9342	5.5643	3.5106	2.8326	1.1088	3.5623	3.0625	4.1595	3.8283	2.5983	3.8548	1.7977	1.7985	3.8746		4.4146
H18	2.2223	2.5441	4.9342	5.5643	3.5106	2.8326	3.5623	1.1088	4.1595	3.0625	2.5983	3.8283	1.7977	3.8548	3.8746	1.7985	4.4146

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	115.057	C1	C6	H11	108.285
C1	C6	H12	108.285	C1	C7	H14	110.146
C1	C7	H15	111.151	C1	C7	H17	110.600
C1	C8	H13	110.146	C1	C8	H16	111.151
C1	C8	H18	110.600	H2	C1	C6	106.023
H2	C1	C7	107.390	H2	C1	C8	107.390
S3	C5	C6	109.675	S3	C5	H9	110.328
S3	C5	H10	110.328	H4	S3	C5	93.518
C5	C6	H11	108.900	C5	C6	H12	108.900
C6	C1	C7	112.324	C6	C1	C8	112.324
C6	C5	H9	109.518	C6	C5	H10	109.518
C7	C1	C8	111.013	H9	C5	H10	107.439
H11	C6	H12	107.135	H13	C8	H16	108.092
H13	C8	H18	108.322	H14	C7	H15	108.092
H14	C7	H17	108.322	H15	C7	H17	108.440
H16	C8	H18	108.440

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.042
2	H	0.065
3	S	0.090
4	H	-0.030
5	C	-0.208
6	C	-0.130
7	C	-0.214
8	C	-0.214
9	H	0.067
10	H	0.067
11	H	0.067
12	H	0.067
13	H	0.069
14	H	0.069
15	H	0.068
16	H	0.068
17	H	0.069
18	H	0.069

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

	x	y	z	Total
	0.141	-0.821	0.000	0.833
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.922	1.898	0.000
y	1.898	-44.953	0.000
z	0.000	0.000	-43.974

Traceless
	x	y	z
x	2.542	1.898	0.000
y	1.898	-2.005	0.000
z	0.000	0.000	-0.536

Polar
3z²-r²	-1.073
x²-y²	3.031
xy	1.898
xz	0.000
yz	0.000

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

	x	y	z
x	6.584	-0.717	0.000
y	-0.717	5.273	0.000
z	0.000	0.000	4.328

<r²> (average value of r²) Å²

<r²>	320.298
(<r²>)^1/2	17.897

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

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

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