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	hartrees
Energy at 0K	-476.824946
Energy at 298.15K	-476.828668
HF Energy	-476.824946
Nuclear repulsion energy	93.793216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3258	5.12
2	A'	3189	3189	1.12
3	A'	3166	3166	2.08
4	A'	2712	2712	0.94
5	A'	1673	1673	51.81
6	A'	1433	1433	7.89
7	A'	1313	1313	0.76
8	A'	1090	1090	23.43
9	A'	901	901	4.50
10	A'	717	717	18.20
11	A'	377	377	3.88
12	A"	1002	1002	17.99
13	A"	903	903	46.56
14	A"	612	612	16.29
15	A"	290	290	11.89

Atom	x (Å)	y (Å)
C1	1.280	1.101
C2	0.000	0.753
S3	-0.688	-0.851
H4	2.080	0.373
H5	1.559	2.145
H6	-0.776	1.510
H7	0.468	-1.532

	C1	C2	S3	H4	H5	H6	H7
C1		1.3261	2.7717	1.0820	1.0809	2.0959	2.7554
C2	1.3261		1.7454	2.1141	2.0900	1.0839	2.3323
S3	2.7717	1.7454		3.0260	3.7452	2.3625	1.3412
H4	1.0820	2.1141	3.0260		1.8478	3.0737	2.4952
H5	1.0809	2.0900	3.7452	1.8478		2.4197	3.8358
H6	2.0959	1.0839	2.3625	3.0737	2.4197		3.2861
H7	2.7554	2.3323	1.3412	2.4952	3.8358	3.2861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.431	C1	C2	H6	120.505
C2	C1	H4	122.458	C2	C1	H5	120.179
C2	S3	H7	97.293	S3	C2	H6	111.063
H4	C1	H5	117.363

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

	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. 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Number	Element	Mulliken
1	C	-0.232
2	C	-0.040
3	S	-0.096
4	H	0.076
5	H	0.098
6	H	0.100
7	H	0.094

	x	y	z	Total
	0.765	0.260	0.000	0.808
CHELPG
AIM
ESP

	x	y	z
x	7.672	1.652	0.000
y	1.652	7.492	0.000
z	0.000	0.000	4.227

<r²>	72.755
(<r²>)^1/2	8.530

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)