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 B3LYP/CEP-31G

	hartrees
Energy at 0K	-25.008891
Energy at 298.15K	-25.015042
HF Energy	-25.008891
Nuclear repulsion energy	43.246792

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3024	56.26
2	A'	3078	2981	34.44
3	A'	3041	2945	39.08
4	A'	2480	2402	70.50
5	A'	1515	1467	5.82
6	A'	1492	1445	2.51
7	A'	1431	1386	10.28
8	A'	1307	1265	51.63
9	A'	1110	1075	2.94
10	A'	1001	970	8.98
11	A'	829	802	4.47
12	A'	617	597	5.36
13	A'	290	281	4.91
14	A"	3160	3060	84.58
15	A"	3129	3030	5.67
16	A"	1502	1455	11.92
17	A"	1263	1223	1.43
18	A"	1041	1009	0.41
19	A"	797	772	11.35
20	A"	245	237	1.65
21	A"	177	171	31.48

Unscaled Zero Point Vibrational Energy (zpe) 16314.1 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 15798.6 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 B3LYP/CEP-31G

A	B	C
0.90691	0.17018	0.15165

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.392	-0.038	0.000
C2	0.000	0.640	0.000
S3	-1.344	-0.737	0.000
H4	2.184	0.732	0.000
H5	1.526	-0.670	0.895
H6	1.526	-0.670	-0.895
H7	-0.145	1.258	0.900
H8	-0.145	1.258	-0.900
H9	-2.450	0.107	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5486	2.8241	1.1053	1.1032	1.1032	2.2028	2.2028	3.8450
C2	1.5486		1.9242	2.1864	2.2009	2.2009	1.1009	1.1009	2.5075
S3	2.8241	1.9242		3.8223	3.0069	3.0069	2.4953	2.4953	1.3911
H4	1.1053	2.1864	3.8223		1.7890	1.7890	2.5519	2.5519	4.6766
H5	1.1032	2.2009	3.0069	1.7890		1.7893	2.5511	3.1188	4.1486
H6	1.1032	2.2009	3.0069	1.7890	1.7893		3.1188	2.5511	4.1486
H7	2.2028	1.1009	2.4953	2.5519	2.5511	3.1188		1.7990	2.7290
H8	2.2028	1.1009	2.4953	2.5519	3.1188	2.5511	1.7990		2.7290
H9	3.8450	2.5075	1.3911	4.6766	4.1486	4.1486	2.7290	2.7290

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.334	C1	C2	H7	111.364
C1	C2	H8	111.364	C2	C1	H4	109.817
C2	C1	H5	111.075	C2	C1	H6	111.075
C2	S3	H9	96.970	S3	C2	H7	108.035
S3	C2	H8	108.035	H4	C1	H5	108.200
H4	C1	H6	108.200	H5	C1	H6	108.378
H7	C2	H8	109.584

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.378
2	C	-0.449
3	S	-0.043
4	H	0.157
5	H	0.160
6	H	0.160
7	H	0.179
8	H	0.179
9	H	0.036

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

	x	y	z	Total
	0.645	2.047	0.000	2.146
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.683	-2.308	0.000
y	-2.308	-27.951	0.000
z	0.000	0.000	-28.204

Traceless
	x	y	z
x	3.394	-2.308	0.000
y	-2.308	-1.507	0.000
z	0.000	0.000	-1.887

Polar
3z²-r²	-3.774
x²-y²	3.268
xy	-2.308
xz	0.000
yz	0.000

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

	x	y	z
x	7.146	0.834	0.000
y	0.834	5.626	0.000
z	0.000	0.000	3.455

<r²> (average value of r²) Å²

<r²>	63.627
(<r²>)^1/2	7.977

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-25.009153
Energy at 298.15K	-25.015358
HF Energy	-25.009153
Nuclear repulsion energy	43.289539

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3062	63.82
2	A	3129	3030	17.56
3	A	3109	3011	64.84
4	A	3084	2986	23.16
5	A	3031	2935	45.69
6	A	2479	2401	63.34
7	A	1510	1463	6.12
8	A	1499	1452	13.62
9	A	1488	1441	3.23
10	A	1429	1384	7.12
11	A	1306	1265	25.63
12	A	1268	1228	3.83
13	A	1113	1078	13.29
14	A	1068	1034	0.48
15	A	992	961	14.55
16	A	850	823	15.07
17	A	739	715	3.88
18	A	608	589	8.88
19	A	313	303	2.49
20	A	251	243	0.91
21	A	201	195	27.47

Unscaled Zero Point Vibrational Energy (zpe) 16314.2 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 15798.7 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 B3LYP/CEP-31G

A	B	C
0.91497	0.16410	0.15041

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.683	-0.369	-0.057
C2	0.544	0.670	0.095
S3	-1.209	-0.097	-0.081
H4	2.666	0.136	0.000
H5	1.645	-1.128	0.745
H6	1.615	-0.890	-1.027
H7	0.590	1.191	1.064
H8	0.573	1.421	-0.709
H9	-1.099	-0.978	0.990

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5494	2.9056	1.1071	1.1047	1.1026	2.2109	2.2050	3.0350
C2	1.5494		1.9217	2.1906	2.2055	2.1994	1.1011	1.1010	2.4931
S3	2.9056	1.9217		3.8838	3.1448	3.0820	2.4914	2.4246	1.3911
H4	1.1071	2.1906	3.8838		1.7881	1.7929	2.5607	2.5561	4.0502
H5	1.1047	2.2055	3.1448	1.7881		1.7878	2.5677	3.1238	2.7590
H6	1.1026	2.1994	3.0820	1.7929	1.7878		3.1229	2.5548	3.3824
H7	2.2109	1.1011	2.4914	2.5607	2.5677	3.1229		1.7873	2.7505
H8	2.2050	1.1010	2.4246	2.5561	3.1238	2.5548	1.7873		3.3825
H9	3.0350	2.4931	1.3911	4.0502	2.7590	3.3824	2.7505	3.3825

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.235	C1	C2	H7	111.941
C1	C2	H8	111.474	C2	C1	H4	109.985
C2	C1	H5	111.292	C2	C1	H6	110.933
C2	S3	H9	96.314	S3	C2	H7	107.919
S3	C2	H8	103.302	H4	C1	H5	107.891
H4	C1	H6	108.459	H5	C1	H6	108.178
H7	C2	H8	108.512

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.362
2	C	-0.457
3	S	-0.034
4	H	0.148
5	H	0.143
6	H	0.168
7	H	0.184
8	H	0.180
9	H	0.030

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

	x	y	z	Total
	2.032	-0.003	1.003	2.266
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.846	1.627	-1.081
y	1.627	-26.194	-1.768
z	-1.081	-1.768	-26.223

Traceless
	x	y	z
x	-2.637	1.627	-1.081
y	1.627	1.341	-1.768
z	-1.081	-1.768	1.296

Polar
3z²-r²	2.593
x²-y²	-2.652
xy	1.627
xz	-1.081
yz	-1.768

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

	x	y	z
x	7.158	0.755	0.250
y	0.755	4.811	-0.635
z	0.250	-0.635	4.385

<r²> (average value of r²) Å²

<r²>	65.705
(<r²>)^1/2	8.106

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)