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 mPW1PW91/6-311G*

	hartrees
Energy at 0K	-478.033466
Energy at 298.15K	-478.039727
HF Energy	-478.033466
Nuclear repulsion energy	107.495634

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	2994	28.18
2	A'	3085	2945	26.90
3	A'	3064	2924	22.88
4	A'	2663	2542	13.60
5	A'	1525	1456	3.76
6	A'	1508	1439	2.98
7	A'	1432	1367	6.89
8	A'	1328	1268	46.96
9	A'	1132	1081	2.47
10	A'	1015	968	3.66
11	A'	874	834	2.25
12	A'	689	657	1.40
13	A'	304	290	2.55
14	A"	3152	3008	35.91
15	A"	3127	2985	0.02
16	A"	1516	1447	11.89
17	A"	1290	1231	1.85
18	A"	1067	1018	1.95
19	A"	801	765	7.19
20	A"	263	251	1.15
21	A"	174	166	23.93

Unscaled Zero Point Vibrational Energy (zpe) 16573.1 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 15817.4 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 mPW1PW91/6-311G*

A	B	C
0.96032	0.18221	0.16246

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.690	0.000
C2	0.000	0.829	0.000
S3	-0.754	-0.838	0.000
H4	1.980	1.677	0.000
H5	1.861	0.153	0.884
H6	1.861	0.153	-0.884
H7	-0.333	1.372	0.885
H8	-0.333	1.372	-0.885
H9	-2.041	-0.435	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5175	2.7325	1.0921	1.0917	1.0917	2.1561	2.1561	3.7258
C2	1.5175		1.8290	2.1540	2.1682	2.1682	1.0906	1.0906	2.4000
S3	2.7325	1.8290		3.7145	2.9330	2.9330	2.4170	2.4170	1.3486
H4	1.0921	2.1540	3.7145		1.7652	1.7652	2.4954	2.4954	4.5414
H5	1.0917	2.1682	2.9330	1.7652		1.7670	2.5099	3.0705	4.0438
H6	1.0917	2.1682	2.9330	1.7652	1.7670		3.0705	2.5099	4.0438
H7	2.1561	1.0906	2.4170	2.4954	2.5099	3.0705		1.7704	2.6385
H8	2.1561	1.0906	2.4170	2.4954	3.0705	2.5099	1.7704		2.6385
H9	3.7258	2.4000	1.3486	4.5414	4.0438	4.0438	2.6385	2.6385

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.121	C1	C2	H7	110.456
C1	C2	H8	110.456	C2	C1	H4	110.195
C2	C1	H5	111.358	C2	C1	H6	111.358
C2	S3	H9	96.942	S3	C2	H7	109.130
S3	C2	H8	109.130	H4	C1	H5	107.864
H4	C1	H6	107.864	H5	C1	H6	108.061
H7	C2	H8	108.522

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.674
2	C	-0.586
3	S	-0.119
4	H	0.234
5	H	0.241
6	H	0.241
7	H	0.254
8	H	0.254
9	H	0.155

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

	x	y	z	Total
	-0.073	1.839	0.000	1.841
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.748	-0.214	0.000
y	-0.214	-28.576	0.000
z	0.000	0.000	-29.340

Traceless
	x	y	z
x	4.210	-0.214	0.000
y	-0.214	-1.533	0.000
z	0.000	0.000	-2.677

Polar
3z²-r²	-5.355
x²-y²	3.828
xy	-0.214
xz	0.000
yz	0.000

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

	x	y	z
x	6.649	0.856	0.000
y	0.856	6.359	0.000
z	0.000	0.000	4.518

<r²> (average value of r²) Å²

<r²>	83.391
(<r²>)^1/2	9.132

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-478.035686
Energy at 298.15K	-478.042026
HF Energy	-478.035686
Nuclear repulsion energy	107.216152

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3009	33.33
2	A	3132	2989	12.57
3	A	3121	2979	24.50
4	A	3088	2948	16.35
5	A	3055	2916	30.10
6	A	2661	2539	12.88
7	A	1520	1450	4.78
8	A	1513	1444	12.49
9	A	1498	1429	2.37
10	A	1430	1364	5.77
11	A	1332	1271	20.42
12	A	1301	1242	6.03
13	A	1142	1090	13.08
14	A	1087	1037	0.40
15	A	1004	958	8.52
16	A	886	845	8.97
17	A	746	712	3.14
18	A	673	642	4.26
19	A	330	315	1.70
20	A	271	259	1.57
21	A	214	204	21.09

Unscaled Zero Point Vibrational Energy (zpe) 16577.0 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 15821.1 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 mPW1PW91/6-311G*

A	B	C
0.97027	0.17570	0.16135

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.636	-0.349	-0.053
C2	0.497	0.641	0.091
S3	-1.162	-0.100	-0.081
H4	2.601	0.164	0.011
H5	1.611	-1.103	0.737
H6	1.587	-0.868	-1.011
H7	0.549	1.178	1.039
H8	0.534	1.392	-0.700
H9	-1.080	-0.914	0.992

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5164	2.8101	1.0938	1.0923	1.0908	2.1693	2.1598	2.9647
C2	1.5164		1.8252	2.1590	2.1679	2.1634	1.0908	1.0915	2.3904
S3	2.8101	1.8252		3.7735	3.0600	3.0022	2.4118	2.3426	1.3491
H4	1.0938	2.1590	3.7735		1.7642	1.7711	2.5090	2.5070	3.9585
H5	1.0923	2.1679	3.0600	1.7642		1.7633	2.5341	3.0739	2.7091
H6	1.0908	2.1634	3.0022	1.7711	1.7633		3.0767	2.5127	3.3355
H7	2.1693	1.0908	2.4118	2.5090	2.5341	3.0767		1.7524	2.6514
H8	2.1598	1.0915	2.3426	2.5070	3.0739	2.5127	1.7524		3.2839
H9	2.9647	2.3904	1.3491	3.9585	2.7091	3.3355	2.6514	3.2839

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.162	C1	C2	H7	111.572
C1	C2	H8	110.768	C2	C1	H4	110.562
C2	C1	H5	111.365	C2	C1	H6	111.100
C2	S3	H9	96.559	S3	C2	H7	108.990
S3	C2	H8	104.016	H4	C1	H5	107.604
H4	C1	H6	108.326	H5	C1	H6	107.742
H7	C2	H8	106.835

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.637
2	C	-0.614
3	S	-0.113
4	H	0.224
5	H	0.224
6	H	0.246
7	H	0.257
8	H	0.259
9	H	0.154

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

	x	y	z	Total
	1.660	0.069	0.852	1.867
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.520	1.525	-0.903
y	1.525	-27.377	-1.836
z	-0.903	-1.836	-27.075

Traceless
	x	y	z
x	-2.294	1.525	-0.903
y	1.525	0.921	-1.836
z	-0.903	-1.836	1.374

Polar
3z²-r²	2.747
x²-y²	-2.143
xy	1.525
xz	-0.903
yz	-1.836

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

	x	y	z
x	7.317	0.436	0.082
y	0.436	5.351	-0.374
z	0.082	-0.374	5.144

<r²> (average value of r²) Å²

<r²>	84.082
(<r²>)^1/2	9.170

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)