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/daug-cc-pVTZ

	hartrees
Energy at 0K	-477.857121
Energy at 298.15K
HF Energy	-477.677352
Nuclear repulsion energy	107.421604

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3125	22.01
2	A'	3080	3080	18.12
3	A'	3054	3054	19.27
4	A'	2709	2709	2.74
5	A'	1517	1517	2.45
6	A'	1505	1505	2.76
7	A'	1425	1425	2.88
8	A'	1308	1308	30.84
9	A'	1119	1119	1.10
10	A'	1001	1001	3.47
11	A'	863	863	0.94
12	A'	677	677	1.56
13	A'	304	304	1.98
14	A"	3141	3141	20.93
15	A"	3117	3117	1.57
16	A"	1508	1508	8.70
17	A"	1280	1280	0.31
18	A"	1053	1053	0.45
19	A"	797	797	3.00
20	A"	253	253	1.01
21	A"	174	174	12.96

Unscaled Zero Point Vibrational Energy (zpe) 16503.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16503.9 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/daug-cc-pVTZ

A	B	C
0.95754	0.18177	0.16200

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

Geometric Data calculated at B2PLYP/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.691	0.000
C2	0.000	0.834	0.000
S3	-0.755	-0.839	0.000
H4	1.983	1.674	0.000
H5	1.857	0.152	0.882
H6	1.857	0.152	-0.882
H7	-0.336	1.370	0.884
H8	-0.336	1.370	-0.884
H9	-2.038	-0.447	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5214	2.7367	1.0894	1.0890	1.0890	2.1603	2.1603	3.7300
C2	1.5214		1.8350	2.1538	2.1661	2.1661	1.0871	1.0871	2.4068
S3	2.7367	1.8350		3.7163	2.9291	2.9291	2.4158	2.4158	1.3412
H4	1.0894	2.1538	3.7163		1.7643	1.7643	2.5001	2.5001	4.5460
H5	1.0890	2.1661	2.9291	1.7643		1.7643	2.5084	3.0679	4.0378
H6	1.0890	2.1661	2.9291	1.7643	1.7643		3.0679	2.5084	4.0378
H7	2.1603	1.0871	2.4158	2.5001	2.5084	3.0679		1.7681	2.6421
H8	2.1603	1.0871	2.4158	2.5001	3.0679	2.5084	1.7681		2.6421
H9	3.7300	2.4068	1.3412	4.5460	4.0378	4.0378	2.6421	2.6421

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.891	C1	C2	H7	110.718
C1	C2	H8	110.718	C2	C1	H4	110.071
C2	C1	H5	111.066	C2	C1	H6	111.066
C2	S3	H9	97.317	S3	C2	H7	108.823
S3	C2	H8	108.823	H4	C1	H5	108.170
H4	C1	H6	108.170	H5	C1	H6	108.197
H7	C2	H8	108.823

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.056
2	C	-0.168
3	S	-0.456
4	H	0.327
5	H	0.400
6	H	0.400
7	H	0.265
8	H	0.265
9	H	0.023

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

	x	y	z	Total
	0.111	1.661	0.000	1.665
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.463	-0.273	0.000
y	-0.273	-28.517	0.000
z	0.000	0.000	-29.294

Traceless
	x	y	z
x	3.442	-0.273	0.000
y	-0.273	-1.139	0.000
z	0.000	0.000	-2.303

Polar
3z²-r²	-4.606
x²-y²	3.054
xy	-0.273
xz	0.000
yz	0.000

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

	x	y	z
x	7.954	0.904	0.000
y	0.904	7.576	0.000
z	0.000	0.000	6.517

<r²> (average value of r²) Å²

<r²>	83.637
(<r²>)^1/2	9.145

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/daug-cc-pVTZ

	hartrees
Energy at 0K	-477.857838
Energy at 298.15K
HF Energy	-477.677977
Nuclear repulsion energy	107.130496

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/daug-cc-pVTZ

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	3141	3141	23.09	9.45	0.74	0.85
2	A	3119	3119	6.07	79.68	0.75	0.86
3	A	3112	3112	22.58	80.46	0.67	0.80
4	A	3079	3079	10.96	126.44	0.11	0.21
5	A	3047	3047	24.91	214.60	0.03	0.07
6	A	2706	2706	2.56	117.66	0.19	0.33
7	A	1512	1512	2.50	4.47	0.66	0.80
8	A	1505	1505	9.53	4.74	0.66	0.79
9	A	1492	1492	1.29	9.05	0.69	0.82
10	A	1423	1423	3.52	0.35	0.60	0.75
11	A	1315	1315	19.21	4.02	0.23	0.38
12	A	1292	1292	3.02	2.55	0.75	0.86
13	A	1129	1129	6.28	5.27	0.33	0.50
14	A	1074	1074	0.24	4.36	0.23	0.38
15	A	993	993	6.44	5.06	0.74	0.85
16	A	879	879	5.22	1.67	0.20	0.34
17	A	742	742	1.42	2.30	0.28	0.44
18	A	661	661	3.46	13.07	0.18	0.31
19	A	329	329	1.10	2.07	0.20	0.33
20	A	258	258	1.24	0.32	0.45	0.62
21	A	209	209	12.34	0.54	0.46	0.63

Unscaled Zero Point Vibrational Energy (zpe) 16507.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16507.8 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/daug-cc-pVTZ

A	B	C
0.96798	0.17524	0.16079

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

Geometric Data calculated at B2PLYP/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.639	-0.351	-0.053
C2	0.500	0.645	0.090
S3	-1.165	-0.100	-0.080
H4	2.601	0.159	0.020
H5	1.599	-1.105	0.733
H6	1.590	-0.863	-1.012
H7	0.549	1.172	1.040
H8	0.537	1.393	-0.700
H9	-1.081	-0.920	0.978

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5199	2.8152	1.0911	1.0893	1.0880	2.1689	2.1629	2.9644
C2	1.5199		1.8318	2.1571	2.1636	2.1624	1.0874	1.0887	2.3955
S3	2.8152	1.8318		3.7755	3.0510	3.0063	2.4105	2.3465	1.3417
H4	1.0911	2.1571	3.7755		1.7635	1.7693	2.5054	2.5102	3.9550
H5	1.0893	2.1636	3.0510	1.7635		1.7614	2.5262	3.0693	2.6979
H6	1.0880	2.1624	3.0063	1.7693	1.7614		3.0718	2.5096	3.3317
H7	2.1689	1.0874	2.4105	2.5054	2.5262	3.0718		1.7536	2.6532
H8	2.1629	1.0887	2.3465	2.5102	3.0693	2.5096	1.7536		3.2837
H9	2.9644	2.3955	1.3417	3.9550	2.6979	3.3317	2.6532	3.2837

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.941	C1	C2	H7	111.503
C1	C2	H8	110.935	C2	C1	H4	110.325
C2	C1	H5	110.959	C2	C1	H6	110.939
C2	S3	H9	96.810	S3	C2	H7	108.629
S3	C2	H8	104.006	H4	C1	H5	107.957
H4	C1	H6	108.564	H5	C1	H6	107.995
H7	C2	H8	107.378

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.196
2	C	-0.131
3	S	-0.673
4	H	0.425
5	H	0.267
6	H	0.418
7	H	0.318
8	H	0.383
9	H	0.189

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

	x	y	z	Total
	1.550	0.170	0.652	1.690
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.489	1.282	-0.607
y	1.282	-27.589	-1.678
z	-0.607	-1.678	-27.281

Traceless
	x	y	z
x	-2.054	1.282	-0.607
y	1.282	0.796	-1.678
z	-0.607	-1.678	1.258

Polar
3z²-r²	2.516
x²-y²	-1.900
xy	1.282
xz	-0.607
yz	-1.678

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

	x	y	z
x	8.639	0.211	-0.076
y	0.211	6.948	0.034
z	-0.076	0.034	6.515

<r²> (average value of r²) Å²

<r²>	84.301
(<r²>)^1/2	9.182

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B2PLYP/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)