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	hartrees
Energy at 0K	-476.542484
Energy at 298.15K	-476.546126
HF Energy	-476.542484
Nuclear repulsion energy	93.097649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3160	5.31
2	A'	3090	3090	0.62
3	A'	3072	3072	2.47
4	A'	2611	2611	0.94
5	A'	1599	1599	57.22
6	A'	1379	1379	8.35
7	A'	1262	1262	0.59
8	A'	1048	1048	22.19
9	A'	868	868	3.80
10	A'	689	689	17.58
11	A'	365	365	3.44
12	A"	951	951	18.84
13	A"	843	843	42.58
14	A"	588	588	18.03
15	A"	292	292	9.24

Atom	x (Å)	y (Å)
C1	1.290	1.111
C2	0.000	0.755
S3	-0.693	-0.857
H4	2.100	0.381
H5	1.567	2.165
H6	-0.788	1.513
H7	0.475	-1.543

	C1	C2	S3	H4	H5	H6	H7
C1		1.3379	2.7942	1.0906	1.0894	2.1161	2.7760
C2	1.3379		1.7554	2.1327	2.1074	1.0927	2.3466
S3	2.7942	1.7554		3.0549	3.7737	2.3717	1.3547
H4	1.0906	2.1327	3.0549		1.8619	3.1014	2.5175
H5	1.0894	2.1074	3.7737	1.8619		2.4433	3.8647
H6	2.1161	1.0927	2.3717	3.1014	2.4433		3.3060
H7	2.7760	2.3466	1.3547	2.5175	3.8647	3.3060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.683	C1	C2	H6	120.720
C2	C1	H4	122.529	C2	C1	H5	120.149
C2	S3	H7	97.128	S3	C2	H6	110.598
H4	C1	H5	117.322

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.220
2	C	-0.013
3	S	-0.265
4	H	0.111
5	H	0.131
6	H	0.112
7	H	0.144

	x	y	z	Total
	0.690	0.221	0.000	0.725
CHELPG
AIM
ESP

	x	y	z
x	8.308	1.837	0.000
y	1.837	8.392	0.000
z	0.000	0.000	5.527

<r²>	73.890
(<r²>)^1/2	8.596

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)