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	hartrees
Energy at 0K	-473.154001
Energy at 298.15K	-473.157756
HF Energy	-473.154001
Nuclear repulsion energy	92.226249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3409	3087	8.45
2	A'	3387	3067	1.41
3	A'	3324	3010	1.87
4	A'	2635	2387	16.99
5	A'	1827	1654	25.03
6	A'	1593	1443	9.99
7	A'	1430	1295	9.55
8	A'	1203	1089	23.75
9	A'	969	877	14.35
10	A'	676	613	18.87
11	A'	411	372	4.15
12	A"	1147	1039	0.25
13	A"	1110	1005	103.86
14	A"	680	616	17.62
15	A"	204	185	34.09

Atom	x (Å)	y (Å)
C1	1.268	1.137
C2	0.000	0.807
S3	-0.683	-0.889
H4	2.058	0.411
H5	1.564	2.169
H6	-0.783	1.537
H7	0.484	-1.569

	C1	C2	S3	H4	H5	H6	H7
C1		1.3105	2.8131	1.0730	1.0728	2.0900	2.8174
C2	1.3105		1.8285	2.0956	2.0733	1.0704	2.4250
S3	2.8131	1.8285		3.0333	3.7943	2.4278	1.3510
H4	1.0730	2.0956	3.0333		1.8260	3.0559	2.5287
H5	1.0728	2.0733	3.7943	1.8260		2.4304	3.8902
H6	2.0900	1.0704	2.4278	3.0559	2.4304		3.3544
H7	2.8174	2.4250	1.3510	2.5287	3.8902	3.3544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	126.525	C1	C2	H6	122.441
C2	C1	H4	122.787	C2	C1	H5	120.575
C2	S3	H7	98.281	S3	C2	H6	111.034
H4	C1	H5	116.638

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: HF/3-21G

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	-0.405
2	C	-0.541
3	S	0.144
4	H	0.220
5	H	0.235
6	H	0.273
7	H	0.074

	x	y	z	Total
	1.562	0.792	0.000	1.752
CHELPG
AIM
ESP

	x	y	z
x	6.451	1.146	0.000
y	1.146	6.185	0.000
z	0.000	0.000	1.722

<r²>	75.294
(<r²>)^1/2	8.677

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)