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 B3LYPultrafine/daug-cc-pVTZ

	hartrees
Energy at 0K	-478.086110
Energy at 298.15K
HF Energy	-478.086110
Nuclear repulsion energy	107.065364

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 B3LYPultrafine/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3093	24.99
2	A'	3057	3057	17.12
3	A'	3032	3032	20.52
4	A'	2668	2668	3.58
5	A'	1504	1504	2.63
6	A'	1492	1492	2.74
7	A'	1417	1417	2.97
8	A'	1299	1299	31.82
9	A'	1109	1109	1.02
10	A'	990	990	4.22
11	A'	855	855	0.88
12	A'	659	659	1.89
13	A'	301	301	2.08
14	A"	3112	3112	22.59
15	A"	3087	3087	2.20
16	A"	1494	1494	8.85
17	A"	1271	1271	0.32
18	A"	1045	1045	0.40
19	A"	792	792	3.33
20	A"	247	247	0.76
21	A"	166	166	12.71

Unscaled Zero Point Vibrational Energy (zpe) 16343.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16343.5 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 B3LYPultrafine/daug-cc-pVTZ

A	B	C
0.95932	0.17981	0.16050

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

Geometric Data calculated at B3LYPultrafine/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.705	0.000
C2	0.000	0.834	0.000
S3	-0.756	-0.847	0.000
H4	1.976	1.694	0.000
H5	1.868	0.170	0.883
H6	1.868	0.170	-0.883
H7	-0.340	1.369	0.884
H8	-0.340	1.369	-0.884
H9	-2.043	-0.456	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5226	2.7518	1.0908	1.0903	1.0903	2.1619	2.1619	3.7447
C2	1.5226		1.8431	2.1551	2.1705	2.1705	1.0881	1.0881	2.4166
S3	2.7518	1.8431		3.7309	2.9492	2.9492	2.4219	2.4219	1.3453
H4	1.0908	2.1551	3.7309		1.7649	1.7649	2.5007	2.5007	4.5584
H5	1.0903	2.1705	2.9492	1.7649		1.7656	2.5134	3.0724	4.0583
H6	1.0903	2.1705	2.9492	1.7649	1.7656		3.0724	2.5134	4.0583
H7	2.1619	1.0881	2.4219	2.5007	2.5134	3.0724		1.7683	2.6485
H8	2.1619	1.0881	2.4219	2.5007	3.0724	2.5134	1.7683		2.6485
H9	3.7447	2.4166	1.3453	4.5584	4.0583	4.0583	2.6485	2.6485

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.324	C1	C2	H7	110.706
C1	C2	H8	110.706	C2	C1	H4	110.004
C2	C1	H5	111.264	C2	C1	H6	111.264
C2	S3	H9	97.337	S3	C2	H7	108.681
S3	C2	H8	108.681	H4	C1	H5	108.027
H4	C1	H6	108.027	H5	C1	H6	108.135
H7	C2	H8	108.693

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.748
2	C	0.113
3	S	-0.532
4	H	0.181
5	H	0.343
6	H	0.343
7	H	0.156
8	H	0.156
9	H	-0.013

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

	x	y	z	Total
	0.126	1.672	0.000	1.676
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.440	-0.274	0.000
y	-0.274	-28.491	0.000
z	0.000	0.000	-29.263

Traceless
	x	y	z
x	3.437	-0.274	0.000
y	-0.274	-1.140	0.000
z	0.000	0.000	-2.298

Polar
3z²-r²	-4.596
x²-y²	3.051
xy	-0.274
xz	0.000
yz	0.000

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

	x	y	z
x	8.075	0.935	0.000
y	0.935	7.695	0.000
z	0.000	0.000	6.612

<r²> (average value of r²) Å²

<r²>	84.195
(<r²>)^1/2	9.176

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/daug-cc-pVTZ

	hartrees
Energy at 0K	-478.086852
Energy at 298.15K
HF Energy	-478.086852
Nuclear repulsion energy	106.792160

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 B3LYPultrafine/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	3112	3112	24.89	10.39	0.75	0.86
2	A	3090	3090	5.10	85.06	0.75	0.86
3	A	3081	3081	26.79	92.17	0.62	0.77
4	A	3056	3056	9.16	138.39	0.10	0.18
5	A	3024	3024	27.33	202.41	0.05	0.10
6	A	2665	2665	3.48	116.83	0.21	0.34
7	A	1499	1499	2.76	2.46	0.75	0.86
8	A	1491	1491	9.64	5.05	0.74	0.85
9	A	1479	1479	1.33	7.89	0.71	0.83
10	A	1414	1414	3.54	0.43	0.69	0.82
11	A	1306	1306	19.51	2.96	0.27	0.42
12	A	1282	1282	3.36	1.52	0.73	0.84
13	A	1120	1120	6.22	3.35	0.30	0.47
14	A	1064	1064	0.20	3.68	0.15	0.26
15	A	980	980	7.30	3.94	0.74	0.85
16	A	873	873	5.19	1.75	0.26	0.41
17	A	735	735	1.52	2.37	0.23	0.37
18	A	645	645	3.88	14.70	0.20	0.33
19	A	326	326	1.02	1.59	0.20	0.34
20	A	254	254	1.37	0.15	0.36	0.52
21	A	207	207	11.93	0.61	0.51	0.68

Unscaled Zero Point Vibrational Energy (zpe) 16350.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16350.7 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 B3LYPultrafine/daug-cc-pVTZ

A	B	C
0.96978	0.17344	0.15941

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

Geometric Data calculated at B3LYPultrafine/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.648	-0.351	-0.053
C2	0.504	0.642	0.091
S3	-1.170	-0.100	-0.081
H4	2.608	0.166	0.018
H5	1.615	-1.105	0.735
H6	1.603	-0.865	-1.012
H7	0.552	1.171	1.041
H8	0.539	1.392	-0.699
H9	-1.101	-0.914	0.988

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5216	2.8292	1.0926	1.0905	1.0893	2.1708	2.1647	2.9920
C2	1.5216		1.8389	2.1588	2.1682	2.1671	1.0884	1.0896	2.4082
S3	2.8292	1.8389		3.7887	3.0715	3.0236	2.4164	2.3509	1.3458
H4	1.0926	2.1588	3.7887		1.7643	1.7700	2.5070	2.5101	3.9823
H5	1.0905	2.1682	3.0715	1.7643		1.7629	2.5303	3.0738	2.7341
H6	1.0893	2.1671	3.0236	1.7700	1.7629		3.0765	2.5154	3.3630
H7	2.1708	1.0884	2.4164	2.5070	2.5303	3.0765		1.7537	2.6608
H8	2.1647	1.0896	2.3509	2.5101	3.0738	2.5154	1.7537		3.2939
H9	2.9920	2.4082	1.3458	3.9823	2.7341	3.3630	2.6608	3.2939

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.350	C1	C2	H7	111.476
C1	C2	H8	110.906	C2	C1	H4	110.263
C2	C1	H5	111.138	C2	C1	H6	111.122
C2	S3	H9	97.040	S3	C2	H7	108.540
S3	C2	H8	103.830	H4	C1	H5	107.832
H4	C1	H6	108.425	H5	C1	H6	107.944
H7	C2	H8	107.251

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.949
2	C	0.177
3	S	-0.721
4	H	0.305
5	H	0.177
6	H	0.366
7	H	0.213
8	H	0.288
9	H	0.144

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

	x	y	z	Total
	1.555	0.179	0.651	1.695
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.427	1.271	-0.630
y	1.271	-27.591	-1.651
z	-0.630	-1.651	-27.239

Traceless
	x	y	z
x	-2.012	1.271	-0.630
y	1.271	0.743	-1.651
z	-0.630	-1.651	1.270

Polar
3z²-r²	2.539
x²-y²	-1.836
xy	1.271
xz	-0.630
yz	-1.651

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

	x	y	z
x	8.813	0.209	-0.082
y	0.209	7.042	0.038
z	-0.082	0.038	6.603

<r²> (average value of r²) Å²

<r²>	84.843
(<r²>)^1/2	9.211

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)