CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-593.893701
Energy at 298.15K	-593.907047
Nuclear repulsion energy	301.547348

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	2934	100.74
2	A'	3234	2925	130.34
3	A'	3231	2922	36.18
4	A'	3188	2883	18.40
5	A'	3176	2873	31.68
6	A'	3160	2858	15.31
7	A'	2827	2557	18.68
8	A'	1647	1489	11.50
9	A'	1645	1487	4.67
10	A'	1635	1479	1.97
11	A'	1625	1469	7.24
12	A'	1564	1415	4.63
13	A'	1531	1385	4.93
14	A'	1484	1342	25.90
15	A'	1400	1266	24.26
16	A'	1309	1183	1.69
17	A'	1237	1119	3.35
18	A'	1098	993	1.54
19	A'	1061	959	1.95
20	A'	947	856	1.70
21	A'	825	746	1.39
22	A'	808	731	8.22
23	A'	563	509	0.60
24	A'	409	370	0.62
25	A'	278	252	0.41
26	A'	264	239	0.90
27	A'	199	180	1.72
28	A"	3290	2976	27.50
29	A"	3231	2922	51.17
30	A"	3226	2918	2.70
31	A"	3212	2905	14.25
32	A"	3171	2868	45.45
33	A"	1634	1478	0.96
34	A"	1620	1466	0.45
35	A"	1547	1399	7.68
36	A"	1498	1355	0.96
37	A"	1440	1302	0.14
38	A"	1326	1199	5.38
39	A"	1199	1084	0.45
40	A"	1052	951	1.31
41	A"	1039	940	0.23
42	A"	1002	906	0.00
43	A"	828	749	3.36
44	A"	395	357	0.01
45	A"	260	235	0.10
46	A"	203	184	21.04
47	A"	106	96	0.74
48	A"	63	57	8.33

Unscaled Zero Point Vibrational Energy (zpe) 37464.5 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 33882.9 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/6-311G*

A	B	C
0.19914	0.03973	0.03706

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.537	0.660	0.000
H2	1.888	1.690	0.000
S3	-2.542	-0.270	0.000
H4	-2.947	-1.539	0.000
C5	-0.739	-0.585	0.000
C6	0.000	0.753	0.000
C7	2.093	-0.005	1.263
C8	2.093	-0.005	-1.263
H9	-0.494	-1.165	0.878
H10	-0.494	-1.165	-0.878
H11	-0.314	1.324	-0.869
H12	-0.314	1.324	0.869
H13	3.174	0.078	-1.296
H14	3.174	0.078	1.296
H15	1.852	-1.063	1.306
H16	1.852	-1.063	-1.306
H17	1.701	0.460	2.162
H18	1.701	0.460	-2.162

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0883	4.1838	4.9937	2.5944	1.5397	1.5313	1.5313	2.8681	2.8681	2.1500	2.1500	2.1677	2.1677	2.1843	2.1843	2.1775	2.1775
H2	1.0883		4.8446	5.8139	3.4754	2.1079	2.1233	2.1233	3.8205	3.8205	2.3956	2.3956	2.4354	2.4354	3.0468	3.0468	2.4944	2.4944
S3	4.1838	4.8446		1.3316	1.8300	2.7404	4.8111	4.8111	2.4009	2.4009	2.8744	2.8744	5.8720	5.8720	4.6521	4.6521	4.8178	4.8178
H4	4.9937	5.8139	1.3316		2.4046	3.7330	5.4168	5.4168	2.6314	2.6314	3.9854	3.9854	6.4623	6.4623	4.9959	4.9959	5.5019	5.5019
C5	2.5944	3.4754	1.8300	2.4046		1.5284	3.1546	3.1546	1.0803	1.0803	2.1401	2.1401	4.1758	4.1758	2.9409	2.9409	3.4237	3.4237
C6	1.5397	2.1079	2.7404	3.7330	1.5284		2.5588	2.5588	2.1661	2.1661	1.0866	1.0866	3.4944	3.4944	2.9035	2.9035	2.7664	2.7664
C7	1.5313	2.1233	4.8111	5.4168	3.1546	2.5588		2.5254	2.8611	3.5524	3.4789	2.7770	2.7792	1.0854	1.0857	2.7881	1.0858	3.4784
C8	1.5313	2.1233	4.8111	5.4168	3.1546	2.5588	2.5254		3.5524	2.8611	2.7770	3.4789	1.0854	2.7792	2.7881	1.0857	3.4784	1.0858
H9	2.8681	3.8205	2.4009	2.6314	1.0803	2.1661	2.8611	3.5524		1.7556	3.0461	2.4952	4.4418	3.8960	2.3872	3.2067	3.0181	4.0866
H10	2.8681	3.8205	2.4009	2.6314	1.0803	2.1661	3.5524	2.8611	1.7556		2.4952	3.0461	3.8960	4.4418	3.2067	2.3872	4.0866	3.0181
H11	2.1500	2.3956	2.8744	3.9854	2.1401	1.0866	3.4789	2.7770	3.0461	2.4952		1.7389	3.7284	4.2905	3.8882	3.2522	3.7410	2.5448
H12	2.1500	2.3956	2.8744	3.9854	2.1401	1.0866	2.7770	3.4789	2.4952	3.0461	1.7389		4.2905	3.7284	3.2522	3.8882	2.5448	3.7410
H13	2.1677	2.4354	5.8720	6.4623	4.1758	3.4944	2.7792	1.0854	4.4418	3.8960	3.7284	4.2905		2.5921	3.1336	1.7466	3.7784	1.7514
H14	2.1677	2.4354	5.8720	6.4623	4.1758	3.4944	1.0854	2.7792	3.8960	4.4418	4.2905	3.7284	2.5921		1.7466	3.1336	1.7514	3.7784
H15	2.1843	3.0468	4.6521	4.9959	2.9409	2.9035	1.0857	2.7881	2.3872	3.2067	3.8882	3.2522	3.1336	1.7466		2.6114	1.7538	3.7906
H16	2.1843	3.0468	4.6521	4.9959	2.9409	2.9035	2.7881	1.0857	3.2067	2.3872	3.2522	3.8882	1.7466	3.1336	2.6114		3.7906	1.7538
H17	2.1775	2.4944	4.8178	5.5019	3.4237	2.7664	1.0858	3.4784	3.0181	4.0866	3.7410	2.5448	3.7784	1.7514	1.7538	3.7906		4.3243
H18	2.1775	2.4944	4.8178	5.5019	3.4237	2.7664	3.4784	1.0858	4.0866	3.0181	2.5448	3.7410	1.7514	3.7784	3.7906	1.7538	4.3243

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	115.476	C1	C6	H11	108.671
C1	C6	H12	108.671	C1	C7	H14	110.714
C1	C7	H15	112.035	C1	C7	H17	111.480
C1	C8	H13	110.714	C1	C8	H16	112.035
C1	C8	H18	111.480	H2	C1	C6	105.363
H2	C1	C7	107.083	H2	C1	C8	107.083
S3	C5	C6	109.041	S3	C5	H9	108.411
S3	C5	H10	108.411	H4	S3	C5	97.785
C5	C6	H11	108.673	C5	C6	H12	108.673
C6	C1	C7	112.856	C6	C1	C8	112.856
C6	C5	H9	111.105	C6	C5	H10	111.105
C7	C1	C8	111.089	H9	C5	H10	108.690
H11	C6	H12	106.294	H13	C8	H16	107.118
H13	C8	H18	107.540	H14	C7	H15	107.118
H14	C7	H17	107.540	H15	C7	H17	107.731
H16	C8	H18	107.731

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.236	0.334	0.371
2	H	0.209	-0.086	-0.053
3	S	-0.111	-0.402	-0.390
4	H	0.131	0.206	0.211
5	C	-0.552	-0.020	-0.126
6	C	-0.429	0.038	-0.134
7	C	-0.610	-0.198	-0.379
8	C	-0.610	-0.198	-0.379
9	H	0.247	0.054	0.105
10	H	0.247	0.054	0.105
11	H	0.227	0.017	0.081
12	H	0.227	0.017	0.081
13	H	0.214	0.043	0.093
14	H	0.214	0.043	0.093
15	H	0.205	0.027	0.082
16	H	0.205	0.027	0.082
17	H	0.212	0.022	0.080
18	H	0.212	0.022	0.080

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

	x	y	z	Total
	1.744	-0.938	0.000	1.980
CHELPG
AIM
ESP	1.724	-0.978	0.000	1.982

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.654	3.676	0.000
y	3.676	-45.849	0.000
z	0.000	0.000	-50.276

Traceless
	x	y	z
x	-4.591	3.676	0.000
y	3.676	5.616	0.000
z	0.000	0.000	-1.025

Polar
3z²-r²	-2.049
x²-y²	-6.805
xy	3.676
xz	0.000
yz	0.000

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

	x	y	z
x	12.714	0.444	0.000
y	0.444	9.473	0.000
z	0.000	0.000	9.036

<r²> (average value of r²) Å²

<r²>	311.788
(<r²>)^1/2	17.658

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

using model chemistry: HF/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, 3-methyl-)

using model chemistry: HF/6-311G*

States and conformations

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