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	hartrees
Energy at 0K	-476.545810
Energy at 298.15K	-476.549441
HF Energy	-476.545810
Nuclear repulsion energy	92.944720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3140	6.65
2	A'	3095	3074	1.29
3	A'	3074	3053	2.73
4	A'	2600	2582	2.21
5	A'	1603	1592	53.40
6	A'	1379	1370	8.20
7	A'	1264	1255	0.74
8	A'	1046	1038	21.09
9	A'	861	855	3.96
10	A'	685	680	18.36
11	A'	364	362	3.56
12	A"	951	945	20.41
13	A"	839	833	40.96
14	A"	586	582	15.08
15	A"	284	282	12.05

Atom	x (Å)	y (Å)
C1	1.290	1.113
C2	0.000	0.760
S3	-0.693	-0.860
H4	2.098	0.381
H5	1.567	2.167
H6	-0.788	1.516
H7	0.481	-1.541

	C1	C2	S3	H4	H5	H6	H7
C1		1.3371	2.7978	1.0907	1.0895	2.1166	2.7746
C2	1.3371		1.7623	2.1317	2.1062	1.0923	2.3504
S3	2.7978	1.7623		3.0547	3.7782	2.3782	1.3572
H4	1.0907	2.1317	3.0547		1.8631	3.1012	2.5114
H5	1.0895	2.1062	3.7782	1.8631		2.4439	3.8636
H6	2.1166	1.0923	2.3782	3.1012	2.4439		3.3098
H7	2.7746	2.3504	1.3572	2.5114	3.8636	3.3098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.500	C1	C2	H6	120.866
C2	C1	H4	122.487	C2	C1	H5	120.096
C2	S3	H7	96.921	S3	C2	H6	110.635
H4	C1	H5	117.417

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.257
2	C	-0.098
3	S	-0.061
4	H	0.099
5	H	0.117
6	H	0.110
7	H	0.091

	x	y	z	Total
	0.712	0.213	0.000	0.743
CHELPG
AIM
ESP

	x	y	z
x	7.813	1.682	0.000
y	1.682	7.823	0.000
z	0.000	0.000	3.863

<r²>	73.886
(<r²>)^1/2	8.596

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)