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 wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-477.999617
Energy at 298.15K
HF Energy	-477.999617
Nuclear repulsion energy	107.012591

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 wB97X-D/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3005	23.18
2	A'	3086	2954	20.63
3	A'	3055	2924	21.69
4	A'	2730	2614	3.47
5	A'	1482	1419	2.98
6	A'	1473	1410	2.53
7	A'	1401	1342	4.93
8	A'	1290	1235	29.19
9	A'	1115	1067	1.15
10	A'	1007	964	4.16
11	A'	858	822	1.01
12	A'	685	656	1.63
13	A'	309	296	2.33
14	A"	3154	3019	22.50
15	A"	3131	2997	2.76
16	A"	1467	1404	9.53
17	A"	1260	1206	0.48
18	A"	1041	997	0.28
19	A"	788	755	3.25
20	A"	235	225	0.42
21	A"	106	102	16.12

Unscaled Zero Point Vibrational Energy (zpe) 16405.6 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 15705.1 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 wB97X-D/aug-cc-pVDZ

A	B	C
0.95471	0.18032	0.16094

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.698	0.000
C2	0.000	0.831	0.000
S3	-0.756	-0.843	0.000
H4	1.979	1.695	0.000
H5	1.868	0.159	0.890
H6	1.868	0.159	-0.890
H7	-0.337	1.373	0.892
H8	-0.337	1.373	-0.892
H9	-2.049	-0.446	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5236	2.7470	1.0981	1.0982	1.0982	2.1656	2.1656	3.7454
C2	1.5236		1.8370	2.1593	2.1760	2.1760	1.0964	1.0964	2.4142
S3	2.7470	1.8370		3.7312	2.9473	2.9473	2.4251	2.4251	1.3518
H4	1.0981	2.1593	3.7312		1.7781	1.7781	2.5025	2.5025	4.5614
H5	1.0982	2.1760	2.9473	1.7781		1.7809	2.5170	3.0840	4.0623
H6	1.0982	2.1760	2.9473	1.7781	1.7809		3.0840	2.5170	4.0623
H7	2.1656	1.0964	2.4251	2.5025	2.5170	3.0840		1.7833	2.6523
H8	2.1656	1.0964	2.4251	2.5025	3.0840	2.5170	1.7833		2.6523
H9	3.7454	2.4142	1.3518	4.5614	4.0623	4.0623	2.6523	2.6523

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.300	C1	C2	H7	110.437
C1	C2	H8	110.437	C2	C1	H4	109.838
C2	C1	H5	111.152	C2	C1	H6	111.152
C2	S3	H9	97.247	S3	C2	H7	108.899
S3	C2	H8	108.899	H4	C1	H5	108.116
H4	C1	H6	108.116	H5	C1	H6	108.362
H7	C2	H8	108.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.502
2	C	0.262
3	S	0.099
4	H	-0.141
5	H	-0.151
6	H	-0.151
7	H	-0.232
8	H	-0.232
9	H	0.045

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

	x	y	z	Total
	0.082	1.753	0.000	1.755
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.958	-0.250	0.000
y	-0.250	-28.319	0.000
z	0.000	0.000	-29.091

Traceless
	x	y	z
x	3.747	-0.250	0.000
y	-0.250	-1.294	0.000
z	0.000	0.000	-2.453

Polar
3z²-r²	-4.905
x²-y²	3.361
xy	-0.250
xz	0.000
yz	0.000

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

	x	y	z
x	7.855	0.902	0.000
y	0.902	7.508	0.000
z	0.000	0.000	6.412

<r²> (average value of r²) Å²

<r²>	83.949
(<r²>)^1/2	9.162

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-478.000434
Energy at 298.15K
HF Energy	-478.000434
Nuclear repulsion energy	106.795163

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 wB97X-D/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3153	3018	25.50	10.21	0.75	0.86
2	A	3133	3000	6.12	80.23	0.74	0.85
3	A	3125	2991	23.45	89.36	0.67	0.80
4	A	3085	2953	14.47	123.79	0.08	0.15
5	A	3047	2917	25.85	177.20	0.03	0.06
6	A	2713	2597	3.54	111.26	0.21	0.34
7	A	1476	1413	2.95	2.68	0.75	0.86
8	A	1470	1407	10.44	4.65	0.74	0.85
9	A	1459	1396	1.43	6.44	0.71	0.83
10	A	1399	1339	5.46	0.59	0.73	0.84
11	A	1301	1245	19.16	2.42	0.37	0.54
12	A	1273	1219	2.65	1.72	0.75	0.86
13	A	1118	1071	5.02	3.29	0.28	0.43
14	A	1073	1027	0.51	3.82	0.22	0.36
15	A	997	955	6.86	3.45	0.73	0.85
16	A	871	834	5.68	1.74	0.28	0.44
17	A	737	706	1.64	3.19	0.19	0.33
18	A	670	642	3.93	14.87	0.20	0.34
19	A	335	320	1.00	1.52	0.22	0.36
20	A	260	249	1.27	0.10	0.31	0.47
21	A	199	191	14.88	0.49	0.55	0.71

Unscaled Zero Point Vibrational Energy (zpe) 16446.5 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 15744.2 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 wB97X-D/aug-cc-pVDZ

A	B	C
0.95981	0.17464	0.16028

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.641	-0.352	-0.054
C2	0.500	0.645	0.092
S3	-1.166	-0.099	-0.081
H4	2.608	0.165	0.019
H5	1.603	-1.113	0.738
H6	1.592	-0.866	-1.022
H7	0.554	1.174	1.051
H8	0.541	1.402	-0.702
H9	-1.083	-0.932	0.982

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5221	2.8187	1.0996	1.0985	1.0973	2.1757	2.1694	2.9716
C2	1.5221		1.8330	2.1631	2.1729	2.1715	1.0968	1.0979	2.4054
S3	2.8187	1.8330		3.7851	3.0605	3.0133	2.4208	2.3567	1.3529
H4	1.0996	2.1631	3.7851		1.7777	1.7841	2.5106	2.5143	3.9697
H5	1.0985	2.1729	3.0605	1.7777		1.7776	2.5354	3.0860	2.7033
H6	1.0973	2.1715	3.0133	1.7841	1.7776		3.0885	2.5198	3.3430
H7	2.1757	1.0968	2.4208	2.5106	2.5354	3.0885		1.7677	2.6688
H8	2.1694	1.0979	2.3567	2.5143	3.0860	2.5198	1.7677		3.3049
H9	2.9716	2.4054	1.3529	3.9697	2.7033	3.3430	2.6688	3.3049

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.985	C1	C2	H7	111.323
C1	C2	H8	110.750	C2	C1	H4	110.149
C2	C1	H5	110.991	C2	C1	H6	110.957
C2	S3	H9	96.899	S3	C2	H7	108.828
S3	C2	H8	104.218	H4	C1	H5	107.941
H4	C1	H6	108.602	H5	C1	H6	108.104
H7	C2	H8	107.311

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.551
2	C	0.043
3	S	0.153
4	H	-0.155
5	H	-0.173
6	H	-0.133
7	H	-0.188
8	H	-0.138
9	H	0.040

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

	x	y	z	Total
	1.636	0.148	0.708	1.788
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.246	1.351	-0.680
y	1.351	-27.250	-1.740
z	-0.680	-1.740	-27.023

Traceless
	x	y	z
x	-2.109	1.351	-0.680
y	1.351	0.884	-1.740
z	-0.680	-1.740	1.225

Polar
3z²-r²	2.451
x²-y²	-1.996
xy	1.351
xz	-0.680
yz	-1.740

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

	x	y	z
x	8.537	0.234	-0.050
y	0.234	6.858	0.005
z	-0.050	0.005	6.434

<r²> (average value of r²) Å²

<r²>	84.435
(<r²>)^1/2	9.189

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: wB97X-D/aug-cc-pVDZ

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: wB97X-D/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)