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 B3PW91/6-311G*

	hartrees
Energy at 0K	-477.975184
Energy at 298.15K	-477.981428
HF Energy	-477.975184
Nuclear repulsion energy	107.273649

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3002	28.24
2	A'	3066	2951	27.30
3	A'	3046	2932	23.19
4	A'	2640	2542	14.70
5	A'	1517	1461	3.76
6	A'	1500	1444	3.05
7	A'	1424	1371	6.69
8	A'	1320	1270	47.55
9	A'	1124	1082	2.38
10	A'	1006	969	3.88
11	A'	867	835	2.14
12	A'	680	655	1.44
13	A'	302	291	2.54
14	A"	3132	3016	36.54
15	A"	3107	2991	0.00
16	A"	1508	1452	11.83
17	A"	1282	1234	1.88
18	A"	1060	1021	1.98
19	A"	798	768	7.36
20	A"	261	251	1.12
21	A"	174	167	23.42

Unscaled Zero Point Vibrational Energy (zpe) 16466.2 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 15852.0 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 B3PW91/6-311G*

A	B	C
0.95741	0.18133	0.16170

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.693	0.000
C2	0.000	0.830	0.000
S3	-0.755	-0.840	0.000
H4	1.982	1.682	0.000
H5	1.865	0.156	0.885
H6	1.865	0.156	-0.885
H7	-0.333	1.374	0.886
H8	-0.333	1.374	-0.886
H9	-2.045	-0.435	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5204	2.7392	1.0937	1.0931	1.0931	2.1594	2.1594	3.7334
C2	1.5204		1.8332	2.1576	2.1719	2.1719	1.0922	1.0922	2.4043
S3	2.7392	1.8332		3.7224	2.9402	2.9402	2.4223	2.4223	1.3512
H4	1.0937	2.1576	3.7224		1.7676	1.7676	2.4986	2.4986	4.5494
H5	1.0931	2.1719	2.9402	1.7676		1.7696	2.5138	3.0751	4.0522
H6	1.0931	2.1719	2.9402	1.7676	1.7696		3.0751	2.5138	4.0522
H7	2.1594	1.0922	2.4223	2.4986	2.5138	3.0751		1.7727	2.6433
H8	2.1594	1.0922	2.4223	2.4986	3.0751	2.5138	1.7727		2.6433
H9	3.7334	2.4043	1.3512	4.5494	4.0522	4.0522	2.6433	2.6433

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.175	C1	C2	H7	110.417
C1	C2	H8	110.417	C2	C1	H4	110.182
C2	C1	H5	111.360	C2	C1	H6	111.360
C2	S3	H9	96.888	S3	C2	H7	109.156
S3	C2	H8	109.156	H4	C1	H5	107.862
H4	C1	H6	107.862	H5	C1	H6	108.075
H7	C2	H8	108.494

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.670
2	C	-0.582
3	S	-0.117
4	H	0.232
5	H	0.240
6	H	0.240
7	H	0.252
8	H	0.252
9	H	0.153

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

	x	y	z	Total
	-0.066	1.829	0.000	1.831
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.769	-0.213	0.000
y	-0.213	-28.564	0.000
z	0.000	0.000	-29.350

Traceless
	x	y	z
x	4.188	-0.213	0.000
y	-0.213	-1.505	0.000
z	0.000	0.000	-2.684

Polar
3z²-r²	-5.367
x²-y²	3.795
xy	-0.213
xz	0.000
yz	0.000

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

	x	y	z
x	6.707	0.866	0.000
y	0.866	6.410	0.000
z	0.000	0.000	4.538

<r²> (average value of r²) Å²

<r²>	83.690
(<r²>)^1/2	9.148

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-477.976086
Energy at 298.15K	-477.982405
HF Energy	-477.976086
Nuclear repulsion energy	106.983351

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3017	33.72
2	A	3112	2996	12.65
3	A	3102	2986	24.57
4	A	3069	2955	16.31
5	A	3037	2924	30.78
6	A	2638	2539	13.86
7	A	1511	1455	4.77
8	A	1505	1448	12.42
9	A	1489	1434	2.39
10	A	1421	1368	5.61
11	A	1323	1274	20.69
12	A	1294	1246	6.20
13	A	1134	1092	13.01
14	A	1079	1038	0.37
15	A	996	959	8.81
16	A	881	848	8.86
17	A	742	714	3.19
18	A	663	639	4.31
19	A	328	316	1.61
20	A	269	259	1.60
21	A	213	205	20.62

Unscaled Zero Point Vibrational Energy (zpe) 16468.9 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 15854.6 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 B3PW91/6-311G*

A	B	C
0.96829	0.17473	0.16054

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.641	-0.349	-0.053
C2	0.498	0.641	0.091
S3	-1.166	-0.100	-0.082
H4	2.606	0.166	0.009
H5	1.618	-1.103	0.739
H6	1.592	-0.871	-1.011
H7	0.550	1.179	1.040
H8	0.535	1.393	-0.701
H9	-1.086	-0.911	0.997

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5187	2.8177	1.0955	1.0938	1.0924	2.1724	2.1629	2.9752
C2	1.5187		1.8300	2.1617	2.1715	2.1671	1.0923	1.0930	2.3958
S3	2.8177	1.8300		3.7819	3.0703	3.0100	2.4167	2.3471	1.3517
H4	1.0955	2.1617	3.7819		1.7665	1.7732	2.5130	2.5092	3.9703
H5	1.0938	2.1715	3.0703	1.7665		1.7658	2.5374	3.0787	2.7224
H6	1.0924	2.1671	3.0100	1.7732	1.7658		3.0815	2.5177	3.3468
H7	2.1724	1.0923	2.4167	2.5130	2.5374	3.0815		1.7547	2.6547
H8	2.1629	1.0930	2.3471	2.5092	3.0787	2.5177	1.7547		3.2897
H9	2.9752	2.3958	1.3517	3.9703	2.7224	3.3468	2.6547	3.2897

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.262	C1	C2	H7	111.573
C1	C2	H8	110.766	C2	C1	H4	110.525
C2	C1	H5	111.407	C2	C1	H6	111.144
C2	S3	H9	96.541	S3	C2	H7	108.947
S3	C2	H8	103.959	H4	C1	H5	107.585
H4	C1	H6	108.290	H5	C1	H6	107.744
H7	C2	H8	106.825

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.633
2	C	-0.610
3	S	-0.112
4	H	0.223
5	H	0.223
6	H	0.244
7	H	0.255
8	H	0.257
9	H	0.152

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

	x	y	z	Total
	1.654	0.072	0.848	1.860
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.510	1.522	-0.900
y	1.522	-27.412	-1.831
z	-0.900	-1.831	-27.075

Traceless
	x	y	z
x	-2.267	1.522	-0.900
y	1.522	0.880	-1.831
z	-0.900	-1.831	1.386

Polar
3z²-r²	2.772
x²-y²	-2.098
xy	1.522
xz	-0.900
yz	-1.831

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

	x	y	z
x	7.392	0.440	0.084
y	0.440	5.381	-0.379
z	0.084	-0.379	5.182

<r²> (average value of r²) Å²

<r²>	84.415
(<r²>)^1/2	9.188

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)