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 B1B95/6-31+G**

	hartrees
Energy at 0K	-477.995859
Energy at 298.15K
HF Energy	-477.995859
Nuclear repulsion energy	107.587072

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3019	21.15
2	A'	3097	2962	22.84
3	A'	3074	2940	22.28
4	A'	2727	2609	11.53
5	A'	1508	1443	3.85
6	A'	1495	1430	2.93
7	A'	1420	1358	6.73
8	A'	1312	1255	42.21
9	A'	1124	1075	2.42
10	A'	1011	967	3.81
11	A'	870	832	2.43
12	A'	689	660	1.19
13	A'	298	285	2.87
14	A"	3168	3030	24.81
15	A"	3145	3008	0.02
16	A"	1499	1434	11.29
17	A"	1271	1216	0.78
18	A"	1054	1008	0.41
19	A"	793	758	3.91
20	A"	258	247	0.66
21	A"	158	152	21.28

Unscaled Zero Point Vibrational Energy (zpe) 16563.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15844.4 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 B1B95/6-31+G**

A	B	C
0.96086	0.18254	0.16275

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.688	0.000
C2	0.000	0.828	0.000
S3	-0.754	-0.836	0.000
H4	1.980	1.674	0.000
H5	1.859	0.149	0.884
H6	1.859	0.149	-0.884
H7	-0.332	1.372	0.886
H8	-0.332	1.372	-0.886
H9	-2.035	-0.436	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5180	2.7303	1.0921	1.0918	1.0918	2.1562	2.1562	3.7205
C2	1.5180		1.8268	2.1534	2.1672	2.1672	1.0909	1.0909	2.3958
S3	2.7303	1.8268		3.7117	2.9291	2.9291	2.4160	2.4160	1.3419
H4	1.0921	2.1534	3.7117		1.7667	1.7667	2.4940	2.4940	4.5361
H5	1.0918	2.1672	2.9291	1.7667		1.7681	2.5084	3.0698	4.0357
H6	1.0918	2.1672	2.9291	1.7667	1.7681		3.0698	2.5084	4.0357
H7	2.1562	1.0909	2.4160	2.4940	2.5084	3.0698		1.7711	2.6373
H8	2.1562	1.0909	2.4160	2.4940	3.0698	2.5084	1.7711		2.6373
H9	3.7205	2.3958	1.3419	4.5361	4.0357	4.0357	2.6373	2.6373

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.085	C1	C2	H7	110.410
C1	C2	H8	110.410	C2	C1	H4	110.116
C2	C1	H5	111.238	C2	C1	H6	111.238
C2	S3	H9	97.055	S3	C2	H7	109.188
S3	C2	H8	109.188	H4	C1	H5	107.992
H4	C1	H6	107.992	H5	C1	H6	108.143
H7	C2	H8	108.537

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.480
2	C	-0.433
3	S	-0.059
4	H	0.169
5	H	0.176
6	H	0.176
7	H	0.191
8	H	0.191
9	H	0.069

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

	x	y	z	Total
	-0.062	1.820	0.000	1.821
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.746	-0.244	0.000
y	-0.244	-28.481	0.000
z	0.000	0.000	-29.144

Traceless
	x	y	z
x	4.067	-0.244	0.000
y	-0.244	-1.536	0.000
z	0.000	0.000	-2.531

Polar
3z²-r²	-5.062
x²-y²	3.735
xy	-0.244
xz	0.000
yz	0.000

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

	x	y	z
x	6.744	0.848	0.000
y	0.848	6.566	0.000
z	0.000	0.000	5.653

<r²> (average value of r²) Å²

<r²>	83.214
(<r²>)^1/2	9.122

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-477.996898
Energy at 298.15K	-478.003237
HF Energy	-477.996898
Nuclear repulsion energy	107.333022

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3032	23.96
2	A	3149	3012	11.02
3	A	3139	3003	17.83
4	A	3098	2964	15.44
5	A	3066	2933	26.83
6	A	2736	2617	10.07
7	A	1503	1438	3.92
8	A	1496	1431	12.03
9	A	1483	1419	2.17
10	A	1417	1355	6.12
11	A	1318	1260	20.60
12	A	1284	1228	4.16
13	A	1132	1083	10.97
14	A	1078	1032	0.72
15	A	1001	958	7.61
16	A	882	843	9.21
17	A	745	713	2.34
18	A	678	649	3.78
19	A	328	314	2.66
20	A	267	256	1.54
21	A	223	213	20.75

Unscaled Zero Point Vibrational Energy (zpe) 16595.5 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15875.2 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 B1B95/6-31+G**

A	B	C
0.97029	0.17632	0.16167

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.634	-0.349	-0.054
C2	0.495	0.642	0.091
S3	-1.162	-0.099	-0.079
H4	2.597	0.166	0.009
H5	1.607	-1.101	0.738
H6	1.582	-0.869	-1.012
H7	0.552	1.177	1.041
H8	0.534	1.394	-0.700
H9	-1.057	-0.945	0.959

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5171	2.8071	1.0936	1.0924	1.0910	2.1672	2.1598	2.9366
C2	1.5171		1.8224	2.1573	2.1664	2.1633	1.0913	1.0917	2.3830
S3	2.8071	1.8224		3.7691	3.0554	2.9981	2.4118	2.3427	1.3426
H4	1.0936	2.1573	3.7691		1.7654	1.7727	2.5038	2.5034	3.9356
H5	1.0924	2.1664	3.0554	1.7654		1.7653	2.5280	3.0727	2.6776
H6	1.0910	2.1633	2.9981	1.7727	1.7653		3.0750	2.5126	3.2942
H7	2.1672	1.0913	2.4118	2.5038	2.5280	3.0750		1.7542	2.6638
H8	2.1598	1.0917	2.3427	2.5034	3.0727	2.5126	1.7542		3.2787
H9	2.9366	2.3830	1.3426	3.9356	2.6776	3.2942	2.6638	3.2787

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.091	C1	C2	H7	111.321
C1	C2	H8	110.702	C2	C1	H4	110.394
C2	C1	H5	111.194	C2	C1	H6	111.031
C2	S3	H9	96.510	S3	C2	H7	109.146
S3	C2	H8	104.182	H4	C1	H5	107.725
H4	C1	H6	108.476	H5	C1	H6	107.900
H7	C2	H8	106.941

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.550
2	C	-0.346
3	S	-0.061
4	H	0.163
5	H	0.162
6	H	0.178
7	H	0.195
8	H	0.194
9	H	0.065

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

	x	y	z	Total
	1.649	0.090	0.792	1.832
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.388	1.409	-0.797
y	1.409	-27.161	-1.785
z	-0.797	-1.785	-27.115

Traceless
	x	y	z
x	-2.250	1.409	-0.797
y	1.409	1.091	-1.785
z	-0.797	-1.785	1.159

Polar
3z²-r²	2.318
x²-y²	-2.228
xy	1.409
xz	-0.797
yz	-1.785

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

	x	y	z
x	7.554	0.275	-0.054
y	0.275	6.045	-0.002
z	-0.054	-0.002	5.641

<r²> (average value of r²) Å²

<r²>	83.838
(<r²>)^1/2	9.156

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)