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 B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

	hartrees
Energy at 0K	-477.900553
Energy at 298.15K
HF Energy	-477.679297
Nuclear repulsion energy	107.689294

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 B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3125	22.38
2	A'	3082	3082	17.83
3	A'	3057	3057	19.16
4	A'	2719	2719	2.42
5	A'	1519	1519	2.52
6	A'	1508	1508	2.90
7	A'	1426	1426	3.01
8	A'	1309	1309	29.93
9	A'	1123	1123	1.17
10	A'	1004	1004	3.15
11	A'	870	870	0.92
12	A'	681	681	1.33
13	A'	305	305	1.86
14	A"	3138	3138	21.03
15	A"	3115	3115	1.30
16	A"	1510	1510	8.83
17	A"	1282	1282	0.29
18	A"	1055	1055	0.49
19	A"	798	798	3.10
20	A"	251	251	1.17
21	A"	179	179	12.57

Unscaled Zero Point Vibrational Energy (zpe) 16526.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16526.6 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 B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

A	B	C
0.96153	0.18278	0.16290

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.686	0.000
C2	0.000	0.830	0.000
S3	-0.754	-0.834	0.000
H4	1.982	1.668	0.000
H5	1.854	0.146	0.882
H6	1.854	0.146	-0.882
H7	-0.333	1.368	0.883
H8	-0.333	1.368	-0.883
H9	-2.032	-0.440	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5196	2.7296	1.0886	1.0885	1.0885	2.1567	2.1567	3.7192
C2	1.5196		1.8271	2.1523	2.1639	2.1639	1.0864	1.0864	2.3962
S3	2.7296	1.8271		3.7082	2.9229	2.9229	2.4099	2.4099	1.3368
H4	1.0886	2.1523	3.7082		1.7632	1.7632	2.4960	2.4960	4.5342
H5	1.0885	2.1639	2.9229	1.7632		1.7630	2.5051	3.0643	4.0277
H6	1.0885	2.1639	2.9229	1.7632	1.7630		3.0643	2.5051	4.0277
H7	2.1567	1.0864	2.4099	2.4960	2.5051	3.0643		1.7664	2.6338
H8	2.1567	1.0864	2.4099	2.4960	3.0643	2.5051	1.7664		2.6338
H9	3.7192	2.3962	1.3368	4.5342	4.0277	4.0277	2.6338	2.6338

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.945	C1	C2	H7	110.602
C1	C2	H8	110.602	C2	C1	H4	110.116
C2	C1	H5	111.053	C2	C1	H6	111.053
C2	S3	H9	97.246	S3	C2	H7	108.946
S3	C2	H8	108.946	H4	C1	H5	108.174
H4	C1	H6	108.174	H5	C1	H6	108.168
H7	C2	H8	108.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z Charges (e)

Number	Element	Mulliken
1	C	-0.785
2	C	-0.286
3	S	-0.237
4	H	0.234
5	H	0.274
6	H	0.274
7	H	0.222
8	H	0.222
9	H	0.082

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

	x	y	z	Total
	0.117	1.643	0.000	1.647
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.470	-0.272	0.010
y	-0.272	-28.466	0.012
z	0.010	0.012	-29.287

Traceless
	x	y	z
x	3.407	-0.272	0.010
y	-0.272	-1.088	0.012
z	0.010	0.012	-2.319

Polar
3z²-r²	-4.638
x²-y²	2.996
xy	-0.272
xz	0.010
yz	0.012

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

	x	y	z
x	7.898	0.900	-0.004
y	0.900	7.528	-0.007
z	-0.004	-0.007	6.481

<r²> (average value of r²) Å²

<r²>	83.285
(<r²>)^1/2	9.126

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

	hartrees
Energy at 0K	-477.901272
Energy at 298.15K
HF Energy	-477.679950
Nuclear repulsion energy	107.409756

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 B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3138	23.02
2	A	3117	3117	11.60
3	A	3110	3110	17.52
4	A	3080	3080	10.52
5	A	3050	3050	24.81
6	A	2711	2711	2.28
7	A	1513	1513	2.57
8	A	1507	1507	9.58
9	A	1493	1493	1.42
10	A	1424	1424	3.64
11	A	1317	1317	18.87
12	A	1295	1295	2.62
13	A	1132	1132	6.67
14	A	1077	1077	0.25
15	A	995	995	6.02
16	A	883	883	5.13
17	A	742	742	1.51
18	A	666	666	2.97
19	A	331	331	1.05
20	A	255	255	1.18
21	A	207	207	12.14

Unscaled Zero Point Vibrational Energy (zpe) 16521.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16521.6 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 B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

A	B	C
0.97260	0.17622	0.16173

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.636	-0.350	-0.052
C2	0.495	0.643	0.090
S3	-1.161	-0.100	-0.080
H4	2.596	0.163	0.019
H5	1.598	-1.102	0.734
H6	1.587	-0.863	-1.010
H7	0.547	1.173	1.037
H8	0.533	1.390	-0.700
H9	-1.079	-0.913	0.979

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5184	2.8078	1.0904	1.0887	1.0875	2.1658	2.1594	2.9582
C2	1.5184		1.8229	2.1556	2.1618	2.1603	1.0868	1.0882	2.3849
S3	2.8078	1.8229		3.7668	3.0455	2.9992	2.4050	2.3395	1.3375
H4	1.0904	2.1556	3.7668		1.7627	1.7684	2.5010	2.5055	3.9474
H5	1.0887	2.1618	3.0455	1.7627		1.7603	2.5239	3.0660	2.6946
H6	1.0875	2.1603	2.9992	1.7684	1.7603		3.0685	2.5063	3.3266
H7	2.1658	1.0868	2.4050	2.5010	2.5239	3.0685		1.7510	2.6447
H8	2.1594	1.0882	2.3395	2.5055	3.0660	2.5063	1.7510		3.2742
H9	2.9582	2.3849	1.3375	3.9474	2.6946	3.3266	2.6447	3.2742

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.040	C1	C2	H7	111.394
C1	C2	H8	110.791	C2	C1	H4	110.357
C2	C1	H5	110.953	C2	C1	H6	110.911
C2	S3	H9	96.782	S3	C2	H7	108.846
S3	C2	H8	104.094	H4	C1	H5	107.976
H4	C1	H6	108.579	H5	C1	H6	107.965
H7	C2	H8	107.229

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z Charges (e)

Number	Element	Mulliken
1	C	-0.793
2	C	-0.297
3	S	-0.267
4	H	0.239
5	H	0.262
6	H	0.277
7	H	0.219
8	H	0.253
9	H	0.108

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

	x	y	z	Total
	1.528	0.177	0.642	1.667
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.447	1.287	-0.576
y	1.287	-27.594	-1.673
z	-0.576	-1.673	-27.254

Traceless
	x	y	z
x	-2.023	1.287	-0.576
y	1.287	0.756	-1.673
z	-0.576	-1.673	1.267

Polar
3z²-r²	2.533
x²-y²	-1.852
xy	1.287
xz	-0.576
yz	-1.673

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

	x	y	z
x	8.593	0.202	-0.079
y	0.202	6.909	0.043
z	-0.079	0.043	6.474

<r²> (average value of r²) Å²

<r²>	83.936
(<r²>)^1/2	9.162

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

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: B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)