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	hartrees
Energy at 0K	-476.413177
Energy at 298.15K	-476.416810
HF Energy	-476.331974
Nuclear repulsion energy	91.163808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3278	12.94
2	A'	3248	3248	1.54
3	A'	3186	3186	2.34
4	A'	2528	2528	34.56
5	A'	1675	1675	30.12
6	A'	1478	1478	10.45
7	A'	1344	1344	3.55
8	A'	1104	1104	24.76
9	A'	884	884	11.30
10	A'	652	652	18.74
11	A'	380	380	3.76
12	A"	1016	1016	34.74
13	A"	945	945	52.20
14	A"	611	611	14.61
15	A"	240	240	28.38

Atom	x (Å)	y (Å)
C1	1.295	1.147
C2	0.000	0.805
S3	-0.697	-0.893
H4	2.097	0.416
H5	1.586	2.192
H6	-0.796	1.541
H7	0.502	-1.568

	C1	C2	S3	H4	H5	H6	H7
C1		1.3388	2.8511	1.0856	1.0849	2.1273	2.8276
C2	1.3388		1.8362	2.1333	2.1062	1.0839	2.4256
S3	2.8511	1.8362		3.0860	3.8378	2.4366	1.3760
H4	1.0856	2.1333	3.0860		1.8482	3.1044	2.5454
H5	1.0849	2.1062	3.8378	1.8482		2.4686	3.9125
H6	2.1273	1.0839	2.4366	3.1044	2.4686		3.3690
H7	2.8276	2.4256	1.3760	2.5454	3.9125	3.3690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.083	C1	C2	H6	122.471
C2	C1	H4	122.920	C2	C1	H5	120.325
C2	S3	H7	97.032	S3	C2	H6	110.446
H4	C1	H5	116.755

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B2PLYP/6-31G

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	-0.270
2	C	-0.355
3	S	0.105
4	H	0.138
5	H	0.151
6	H	0.179
7	H	0.052

	x	y	z	Total
	1.359	0.637	0.000	1.501
CHELPG
AIM
ESP

	x	y	z
x	6.712	1.296	0.000
y	1.296	6.645	0.000
z	0.000	0.000	2.246

<r²>	76.454
(<r²>)^1/2	8.744

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)