CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-478.088878
Energy at 298.15K
HF Energy	-478.088878
Nuclear repulsion energy	107.198273

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 TPSSh/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	2986	26.53
2	A'	3053	2946	18.95
3	A'	3028	2923	22.30
4	A'	2678	2585	4.01
5	A'	1513	1460	2.08
6	A'	1496	1444	2.46
7	A'	1418	1368	2.12
8	A'	1293	1248	33.49
9	A'	1109	1071	0.95
10	A'	987	953	3.69
11	A'	847	817	0.75
12	A'	664	641	2.00
13	A'	289	279	2.19
14	A"	3113	3004	25.97
15	A"	3088	2980	1.56
16	A"	1503	1450	8.14
17	A"	1270	1226	0.24
18	A"	1040	1003	0.42
19	A"	783	755	2.87
20	A"	243	235	0.47
21	A"	151	145	13.68

Unscaled Zero Point Vibrational Energy (zpe) 16329.0 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 15760.7 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 TPSSh/aug-cc-pVTZ

A	B	C
0.95369	0.18103	0.16137

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.693	0.000
C2	0.000	0.835	0.000
S3	-0.756	-0.841	0.000
H4	1.984	1.681	0.000
H5	1.861	0.154	0.885
H6	1.861	0.154	-0.885
H7	-0.338	1.371	0.887
H8	-0.338	1.371	-0.887
H9	-2.042	-0.446	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5239	2.7422	1.0925	1.0917	1.0917	2.1652	2.1652	3.7367
C2	1.5239		1.8388	2.1563	2.1707	2.1707	1.0898	1.0898	2.4105
S3	2.7422	1.8388		3.7234	2.9362	2.9362	2.4194	2.4194	1.3450
H4	1.0925	2.1563	3.7234		1.7691	1.7691	2.5045	2.5045	4.5527
H5	1.0917	2.1707	2.9362	1.7691		1.7694	2.5137	3.0753	4.0467
H6	1.0917	2.1707	2.9362	1.7691	1.7694		3.0753	2.5137	4.0467
H7	2.1652	1.0898	2.4194	2.5045	2.5137	3.0753		1.7740	2.6441
H8	2.1652	1.0898	2.4194	2.5045	3.0753	2.5137	1.7740		2.6441
H9	3.7367	2.4105	1.3450	4.5527	4.0467	4.0467	2.6441	2.6441

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.909	C1	C2	H7	110.772
C1	C2	H8	110.772	C2	C1	H4	109.914
C2	C1	H5	111.099	C2	C1	H6	111.099
C2	S3	H9	97.205	S3	C2	H7	108.693
S3	C2	H8	108.693	H4	C1	H5	108.185
H4	C1	H6	108.185	H5	C1	H6	108.258
H7	C2	H8	108.950

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.305
2	C	-0.064
3	S	-0.252
4	H	0.089
5	H	0.145
6	H	0.145
7	H	0.090
8	H	0.090
9	H	0.063

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

	x	y	z	Total
	0.133	1.693	0.000	1.699
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.023	0.939	0.000
y	0.939	7.613	0.000
z	0.000	0.000	6.516

<r²> (average value of r²) Å²

<r²>	83.713
(<r²>)^1/2	9.149

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-478.089651
Energy at 298.15K	-478.095889
HF Energy	-478.089651
Nuclear repulsion energy	106.913825

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 TPSSh/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3005	27.78
2	A	3090	2983	6.57
3	A	3081	2974	27.17
4	A	3052	2946	11.20
5	A	3019	2914	29.54
6	A	2677	2584	3.74
7	A	1508	1455	2.10
8	A	1499	1447	8.93
9	A	1485	1433	1.01
10	A	1415	1366	2.77
11	A	1301	1256	20.28
12	A	1282	1237	3.96
13	A	1120	1081	6.37
14	A	1062	1025	0.24
15	A	978	944	6.96
16	A	866	836	4.92
17	A	727	702	1.41
18	A	649	627	4.07
19	A	316	305	1.47
20	A	251	242	0.74
21	A	189	183	13.01

Unscaled Zero Point Vibrational Energy (zpe) 16339.6 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 15771.0 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 TPSSh/aug-cc-pVTZ

A	B	C
0.96498	0.17447	0.16017

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.643	-0.352	-0.053
C2	0.501	0.645	0.091
S3	-1.167	-0.100	-0.081
H4	2.606	0.164	0.017
H5	1.606	-1.105	0.737
H6	1.593	-0.867	-1.013
H7	0.548	1.176	1.042
H8	0.534	1.393	-0.703
H9	-1.087	-0.916	0.986

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5225	2.8211	1.0942	1.0921	1.0908	2.1748	2.1675	2.9755
C2	1.5225		1.8349	2.1601	2.1683	2.1670	1.0902	1.0912	2.4007
S3	2.8211	1.8349		3.7829	3.0607	3.0122	2.4144	2.3471	1.3454
H4	1.0942	2.1601	3.7829		1.7684	1.7743	2.5115	2.5145	3.9680
H5	1.0921	2.1683	3.0607	1.7684		1.7666	2.5324	3.0765	2.7118
H6	1.0908	2.1670	3.0122	1.7743	1.7666		3.0799	2.5149	3.3445
H7	2.1748	1.0902	2.4144	2.5115	2.5324	3.0799		1.7586	2.6561
H8	2.1675	1.0912	2.3471	2.5145	3.0765	2.5149	1.7586		3.2886
H9	2.9755	2.4007	1.3454	3.9680	2.7118	3.3445	2.6561	3.2886

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.013	C1	C2	H7	111.623
C1	C2	H8	110.968	C2	C1	H4	110.199
C2	C1	H5	110.987	C2	C1	H6	110.959
C2	S3	H9	96.821	S3	C2	H7	108.568
S3	C2	H8	103.746	H4	C1	H5	107.964
H4	C1	H6	108.581	H5	C1	H6	108.052
H7	C2	H8	107.449

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.335
2	C	-0.075
3	S	-0.262
4	H	0.098
5	H	0.144
6	H	0.156
7	H	0.085
8	H	0.110
9	H	0.078

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

	x	y	z	Total
	1.581	0.179	0.659	1.722
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.762	0.208	-0.078
y	0.208	6.966	0.038
z	-0.078	0.038	6.515

<r²> (average value of r²) Å²

<r²>	84.388
(<r²>)^1/2	9.186

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 CH3CH2SH (ethanethiol)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)