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	hartrees
Energy at 0K	-476.862402
Energy at 298.15K	-476.866103
HF Energy	-476.862402
Nuclear repulsion energy	93.411860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3221	7.57
2	A'	3159	3159	1.28
3	A'	3135	3135	2.92
4	A'	2677	2677	1.25
5	A'	1643	1643	50.58
6	A'	1436	1436	10.00
7	A'	1311	1311	0.94
8	A'	1085	1085	22.57
9	A'	894	894	4.15
10	A'	700	700	18.81
11	A'	368	368	3.78
12	A"	995	995	19.35
13	A"	891	891	42.19
14	A"	605	605	16.33
15	A"	291	291	10.11

Atom	x (Å)	y (Å)
C1	1.285	1.104
C2	0.000	0.760
S3	-0.691	-0.855
H4	2.084	0.373
H5	1.567	2.149
H6	-0.778	1.514
H7	0.468	-1.536

	C1	C2	S3	H4	H5	H6	H7
C1		1.3309	2.7831	1.0828	1.0820	2.1039	2.7637
C2	1.3309		1.7564	2.1198	2.0944	1.0840	2.3426
S3	2.7831	1.7564		3.0350	3.7582	2.3712	1.3439
H4	1.0828	2.1198	3.0350		1.8495	3.0815	2.5014
H5	1.0820	2.0944	3.7582	1.8495		2.4296	3.8452
H6	2.1039	1.0840	2.3712	3.0815	2.4296		3.2948
H7	2.7637	2.3426	1.3439	2.5014	3.8452	3.2948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.171	C1	C2	H6	120.863
C2	C1	H4	122.532	C2	C1	H5	120.098
C2	S3	H7	97.262	S3	C2	H6	110.966
H4	C1	H5	117.370

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: TPSSh/aug-cc-pVQZ

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	-0.996
2	C	-0.678
3	S	0.135
4	H	0.476
5	H	0.429
6	H	0.560
7	H	0.075

	x	y	z	Total
	0.764	0.300	0.000	0.821
CHELPG
AIM
ESP

	x	y	z
x	8.260	1.729	0.000
y	1.729	8.311	0.000
z	0.000	0.000	5.502

<r²>	73.345
(<r²>)^1/2	8.564

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)