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 PBEPBE/6-31G

	hartrees
Energy at 0K	-477.657103
Energy at 298.15K
HF Energy	-477.657103
Nuclear repulsion energy	104.748372

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3030	22.79
2	A'	3025	2983	18.94
3	A'	2990	2949	20.02
4	A'	2455	2421	55.91
5	A'	1505	1484	5.96
6	A'	1484	1464	3.22
7	A'	1418	1399	9.81
8	A'	1287	1269	45.60
9	A'	1099	1084	1.45
10	A'	1001	987	9.49
11	A'	807	796	4.12
12	A'	612	603	3.36
13	A'	294	290	4.88
14	A"	3101	3058	32.48
15	A"	3073	3031	0.84
16	A"	1493	1473	11.01
17	A"	1260	1242	0.97
18	A"	1036	1021	0.02
19	A"	794	783	7.57
20	A"	248	245	0.87
21	A"	161	159	28.24

Unscaled Zero Point Vibrational Energy (zpe) 16106.7 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 15884.4 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 PBEPBE/6-31G

A	B	C
0.92098	0.17188	0.15338

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.523	0.752	0.000
C2	0.000	0.872	0.000
S3	-0.754	-0.889	0.000
H4	1.979	1.758	0.000
H5	1.882	0.214	0.893
H6	1.882	0.214	-0.893
H7	-0.362	1.396	0.899
H8	-0.362	1.396	-0.899
H9	-2.088	-0.494	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5278	2.8072	1.1044	1.1028	1.1028	2.1855	2.1855	3.8196
C2	1.5278		1.9165	2.1679	2.1848	2.1848	1.1013	1.1013	2.4949
S3	2.8072	1.9165		3.8050	2.9945	2.9945	2.4867	2.4867	1.3910
H4	1.1044	2.1679	3.8050		1.7861	1.7861	2.5337	2.5337	4.6483
H5	1.1028	2.1848	2.9945	1.7861		1.7869	2.5363	3.1056	4.1302
H6	1.1028	2.1848	2.9945	1.7861	1.7869		3.1056	2.5363	4.1302
H7	2.1855	1.1013	2.4867	2.5337	2.5363	3.1056		1.7974	2.7120
H8	2.1855	1.1013	2.4867	2.5337	3.1056	2.5363	1.7974		2.7120
H9	3.8196	2.4949	1.3910	4.6483	4.1302	4.1302	2.7120	2.7120

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.655	C1	C2	H7	111.431
C1	C2	H8	111.431	C2	C1	H4	109.855
C2	C1	H5	111.281	C2	C1	H6	111.281
C2	S3	H9	96.642	S3	C2	H7	107.908
S3	C2	H8	107.908	H4	C1	H5	108.040
H4	C1	H6	108.040	H5	C1	H6	108.225
H7	C2	H8	109.377

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.451
2	C	-0.499
3	S	-0.009
4	H	0.165
5	H	0.176
6	H	0.176
7	H	0.192
8	H	0.192
9	H	0.058

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

	x	y	z	Total
	-0.124	2.106	0.000	2.110
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.271	-0.120	0.000
y	-0.120	-28.767	0.000
z	0.000	0.000	-29.024

Traceless
	x	y	z
x	4.624	-0.120	0.000
y	-0.120	-2.120	0.000
z	0.000	0.000	-2.504

Polar
3z²-r²	-5.008
x²-y²	4.496
xy	-0.120
xz	0.000
yz	0.000

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

	x	y	z
x	6.504	0.933	0.000
y	0.933	6.119	0.000
z	0.000	0.000	4.252

<r²> (average value of r²) Å²

<r²>	86.878
(<r²>)^1/2	9.321

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-477.658232
Energy at 298.15K	-477.664417
HF Energy	-477.658232
Nuclear repulsion energy	104.527764

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3102	3059	25.88
2	A	3077	3034	5.64
3	A	3057	3015	28.36
4	A	3029	2987	12.15
5	A	2980	2938	25.18
6	A	2443	2409	51.68
7	A	1500	1480	5.42
8	A	1490	1470	12.96
9	A	1479	1459	3.48
10	A	1416	1396	7.21
11	A	1288	1270	20.97
12	A	1264	1247	4.43
13	A	1102	1087	10.33
14	A	1060	1046	0.63
15	A	992	978	13.40
16	A	845	833	13.60
17	A	731	721	3.20
18	A	602	593	7.29
19	A	316	312	2.56
20	A	256	253	0.95
21	A	187	184	29.08

Unscaled Zero Point Vibrational Energy (zpe) 16107.0 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 15884.7 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 PBEPBE/6-31G

A	B	C
0.92797	0.16639	0.15261

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.667	-0.366	-0.058
C2	0.546	0.660	0.096
S3	-1.202	-0.094	-0.080
H4	2.651	0.135	-0.004
H5	1.632	-1.125	0.743
H6	1.596	-0.888	-1.026
H7	0.591	1.184	1.064
H8	0.574	1.417	-0.704
H9	-1.082	-0.985	0.982

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5268	2.8821	1.1059	1.1041	1.1022	2.1948	2.1880	3.0037
C2	1.5268		1.9125	2.1717	2.1868	2.1815	1.1015	1.1017	2.4785
S3	2.8821	1.9125		3.8613	3.1262	3.0592	2.4819	2.4138	1.3913
H4	1.1059	2.1717	3.8613		1.7840	1.7905	2.5461	2.5394	4.0205
H5	1.1041	2.1868	3.1262	1.7840		1.7850	2.5525	3.1099	2.7284
H6	1.1022	2.1815	3.0592	1.7905	1.7850		3.1100	2.5417	3.3490
H7	2.1948	1.1015	2.4819	2.5461	2.5525	3.1100		1.7838	2.7408
H8	2.1880	1.1017	2.4138	2.5394	3.1099	2.5417	1.7838		3.3694
H9	3.0037	2.4785	1.3913	4.0205	2.7284	3.3490	2.7408	3.3694

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.382	C1	C2	H7	112.227
C1	C2	H8	111.675	C2	C1	H4	110.132
C2	C1	H5	111.429	C2	C1	H6	111.127
C2	S3	H9	95.925	S3	C2	H7	107.811
S3	C2	H8	103.098	H4	C1	H5	107.657
H4	C1	H6	108.366	H5	C1	H6	108.003
H7	C2	H8	108.119

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.440
2	C	-0.509
3	S	-0.005
4	H	0.162
5	H	0.159
6	H	0.179
7	H	0.194
8	H	0.201
9	H	0.061

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

	x	y	z	Total
	1.962	-0.015	0.969	2.188
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.474	1.439	-1.102
y	1.439	-26.910	-1.688
z	-1.102	-1.688	-27.195

Traceless
	x	y	z
x	-2.421	1.439	-1.102
y	1.439	1.424	-1.688
z	-1.102	-1.688	0.997

Polar
3z²-r²	1.994
x²-y²	-2.564
xy	1.439
xz	-1.102
yz	-1.688

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

	x	y	z
x	7.007	0.558	0.079
y	0.558	5.088	-0.507
z	0.079	-0.507	4.891

<r²> (average value of r²) Å²

<r²>	87.467
(<r²>)^1/2	9.352

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBEPBE/6-31G

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: PBEPBE/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)