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/Def2TZVPP

	hartrees
Energy at 0K	-478.082303
Energy at 298.15K
HF Energy	-478.082303
Nuclear repulsion energy	107.243091

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3099	25.11
2	A'	3056	3056	20.14
3	A'	3035	3035	20.79
4	A'	2672	2672	5.31
5	A'	1505	1505	2.40
6	A'	1493	1493	2.83
7	A'	1418	1418	3.36
8	A'	1302	1302	31.56
9	A'	1112	1112	1.25
10	A'	992	992	3.59
11	A'	861	861	0.85
12	A'	664	664	1.38
13	A'	302	302	2.06
14	A"	3114	3114	28.68
15	A"	3089	3089	0.57
16	A"	1495	1495	9.06
17	A"	1271	1271	0.47
18	A"	1045	1045	0.58
19	A"	793	793	3.43
20	A"	249	249	0.83
21	A"	167	167	14.50

Unscaled Zero Point Vibrational Energy (zpe) 16366.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16366.6 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 B3LYPultrafine/Def2TZVPP

A	B	C
0.96036	0.18063	0.16118

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

Geometric Data calculated at B3LYPultrafine/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.698	0.000
C2	0.000	0.831	0.000
S3	-0.756	-0.842	0.000
H4	1.980	1.686	0.000
H5	1.867	0.161	0.883
H6	1.867	0.161	-0.883
H7	-0.337	1.370	0.884
H8	-0.337	1.370	-0.884
H9	-2.040	-0.448	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5231	2.7460	1.0910	1.0905	1.0905	2.1612	2.1612	3.7370
C2	1.5231		1.8361	2.1566	2.1708	2.1708	1.0888	1.0888	2.4076
S3	2.7460	1.8361		3.7253	2.9441	2.9441	2.4189	2.4189	1.3423
H4	1.0910	2.1566	3.7253		1.7652	1.7652	2.4996	2.4996	4.5510
H5	1.0905	2.1708	2.9441	1.7652		1.7658	2.5132	3.0721	4.0511
H6	1.0905	2.1708	2.9441	1.7652	1.7658		3.0721	2.5132	4.0511
H7	2.1612	1.0888	2.4189	2.4996	2.5132	3.0721		1.7679	2.6434
H8	2.1612	1.0888	2.4189	2.4996	3.0721	2.5132	1.7679		2.6434
H9	3.7370	2.4076	1.3423	4.5510	4.0511	4.0511	2.6434	2.6434

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.313	C1	C2	H7	110.575
C1	C2	H8	110.575	C2	C1	H4	110.077
C2	C1	H5	111.240	C2	C1	H6	111.240
C2	S3	H9	97.267	S3	C2	H7	108.891
S3	C2	H8	108.891	H4	C1	H5	108.026
H4	C1	H6	108.026	H5	C1	H6	108.111
H7	C2	H8	108.559

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.242
2	C	-0.128
3	S	-0.188
4	H	0.082
5	H	0.093
6	H	0.093
7	H	0.099
8	H	0.099
9	H	0.093

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

	x	y	z	Total
	0.064	1.626	0.000	1.627
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.244	-0.242	0.000
y	-0.242	-28.341	0.000
z	0.000	0.000	-29.034

Traceless
	x	y	z
x	3.443	-0.242	0.000
y	-0.242	-1.202	0.000
z	0.000	0.000	-2.241

Polar
3z²-r²	-4.482
x²-y²	3.097
xy	-0.242
xz	0.000
yz	0.000

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

	x	y	z
x	7.422	0.950	0.000
y	0.950	7.054	0.000
z	0.000	0.000	5.423

<r²> (average value of r²) Å²

<r²>	83.826
(<r²>)^1/2	9.156

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/Def2TZVPP

	hartrees
Energy at 0K	-478.083137
Energy at 298.15K
HF Energy	-478.083137
Nuclear repulsion energy	106.961704

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/Def2TZVPP

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	3115	3115	28.19	9.24	0.75	0.86
2	A	3092	3092	9.49	86.05	0.75	0.85
3	A	3085	3085	22.86	100.25	0.66	0.80
4	A	3056	3056	11.62	134.01	0.11	0.19
5	A	3027	3027	27.92	179.99	0.05	0.09
6	A	2669	2669	5.05	113.98	0.26	0.41
7	A	1500	1500	2.83	4.54	0.75	0.85
8	A	1492	1492	9.56	7.92	0.74	0.85
9	A	1480	1480	1.57	11.79	0.75	0.86
10	A	1416	1416	3.23	0.80	0.75	0.85
11	A	1309	1309	18.64	1.63	0.60	0.75
12	A	1283	1283	3.43	3.64	0.73	0.85
13	A	1123	1123	6.52	3.53	0.68	0.81
14	A	1065	1065	0.22	4.02	0.21	0.34
15	A	982	982	6.76	4.71	0.71	0.83
16	A	877	877	5.40	1.57	0.49	0.65
17	A	737	737	1.71	2.51	0.26	0.41
18	A	649	649	3.25	12.44	0.25	0.40
19	A	328	328	1.23	1.41	0.43	0.60
20	A	256	256	1.95	0.48	0.56	0.71
21	A	210	210	12.79	3.43	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16373.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16373.8 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 B3LYPultrafine/Def2TZVPP

A	B	C
0.97215	0.17408	0.16001

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

Geometric Data calculated at B3LYPultrafine/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.646	-0.349	-0.052
C2	0.499	0.641	0.090
S3	-1.167	-0.100	-0.081
H4	2.606	0.168	0.018
H5	1.614	-1.103	0.736
H6	1.602	-0.865	-1.011
H7	0.550	1.173	1.039
H8	0.535	1.391	-0.700
H9	-1.098	-0.909	0.989

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5218	2.8245	1.0928	1.0908	1.0896	2.1706	2.1640	2.9872
C2	1.5218		1.8319	2.1607	2.1681	2.1673	1.0891	1.0903	2.3994
S3	2.8245	1.8319		3.7844	3.0676	3.0199	2.4136	2.3460	1.3430
H4	1.0928	2.1607	3.7844		1.7644	1.7703	2.5065	2.5106	3.9771
H5	1.0908	2.1681	3.0676	1.7644		1.7629	2.5313	3.0735	2.7304
H6	1.0896	2.1673	3.0199	1.7703	1.7629		3.0766	2.5150	3.3600
H7	2.1706	1.0891	2.4136	2.5065	2.5313	3.0766		1.7526	2.6553
H8	2.1640	1.0903	2.3460	2.5106	3.0735	2.5150	1.7526		3.2870
H9	2.9872	2.3994	1.3430	3.9771	2.7304	3.3600	2.6553	3.2870

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.433	C1	C2	H7	111.399
C1	C2	H8	110.803	C2	C1	H4	110.383
C2	C1	H5	111.098	C2	C1	H6	111.103
C2	S3	H9	96.979	S3	C2	H7	108.760
S3	C2	H8	103.890	H4	C1	H5	107.811
H4	C1	H6	108.423	H5	C1	H6	107.903
H7	C2	H8	107.063

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.223
2	C	-0.117
3	S	-0.187
4	H	0.080
5	H	0.074
6	H	0.088
7	H	0.100
8	H	0.098
9	H	0.088

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

	x	y	z	Total
	1.479	0.150	0.662	1.627
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.259	1.278	-0.676
y	1.278	-27.403	-1.611
z	-0.676	-1.611	-27.061

Traceless
	x	y	z
x	-2.027	1.278	-0.676
y	1.278	0.757	-1.611
z	-0.676	-1.611	1.270

Polar
3z²-r²	2.540
x²-y²	-1.856
xy	1.278
xz	-0.676
yz	-1.611

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

	x	y	z
x	8.090	0.396	0.035
y	0.396	6.139	-0.241
z	0.035	-0.241	5.823

<r²> (average value of r²) Å²

<r²>	84.512
(<r²>)^1/2	9.193

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYPultrafine/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)