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	hartrees
Energy at 0K	-476.729452
Energy at 298.15K	-476.733086
HF Energy	-476.729452
Nuclear repulsion energy	91.256672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3134	13.38
2	A'	3228	3105	1.18
3	A'	3168	3048	1.97
4	A'	2513	2418	36.19
5	A'	1681	1617	38.69
6	A'	1465	1409	10.08
7	A'	1331	1281	3.56
8	A'	1094	1052	25.43
9	A'	877	843	10.20
10	A'	647	622	21.92
11	A'	378	364	3.61
12	A"	1006	968	30.67
13	A"	941	905	57.26
14	A"	610	587	14.71
15	A"	249	240	28.20

Atom	x (Å)	y (Å)
C1	1.289	1.150
C2	0.000	0.803
S3	-0.694	-0.894
H4	2.098	0.425
H5	1.574	2.197
H6	-0.801	1.534
H7	0.506	-1.573

	C1	C2	S3	H4	H5	H6	H7
C1		1.3345	2.8477	1.0862	1.0858	2.1253	2.8335
C2	1.3345		1.8337	2.1317	2.1026	1.0848	2.4298
S3	2.8477	1.8337		3.0881	3.8342	2.4306	1.3790
H4	1.0862	2.1317	3.0881		1.8482	3.1043	2.5552
H5	1.0858	2.1026	3.8342	1.8482		2.4662	3.9192
H6	2.1253	1.0848	2.4306	3.1043	2.4662		3.3714
H7	2.8335	2.4298	1.3790	2.5552	3.9192	3.3714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.297	C1	C2	H6	122.584
C2	C1	H4	123.105	C2	C1	H5	120.270
C2	S3	H7	97.269	S3	C2	H6	110.120
H4	C1	H5	116.625

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B3LYP/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	-0.264
2	C	-0.346
3	S	0.100
4	H	0.134
5	H	0.146
6	H	0.175
7	H	0.055

	x	y	z	Total
	1.328	0.601	0.000	1.458
CHELPG
AIM
ESP

	x	y	z
x	6.789	1.366	0.000
y	1.366	6.734	0.000
z	0.000	0.000	2.267

<r²>	76.169
(<r²>)^1/2	8.728

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)