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	hartrees
Energy at 0K	-475.474860
Energy at 298.15K	-475.478623
HF Energy	-475.474860
Nuclear repulsion energy	92.120808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3423	3090	14.48
2	A'	3400	3070	1.22
3	A'	3332	3008	2.95
4	A'	2698	2436	28.37
5	A'	1829	1651	28.83
6	A'	1581	1427	10.22
7	A'	1440	1300	7.09
8	A'	1193	1077	26.56
9	A'	954	861	14.99
10	A'	701	633	17.95
11	A'	409	369	4.30
12	A"	1137	1026	2.21
13	A"	1105	997	102.77
14	A"	676	610	16.83
15	A"	214	193	33.89

Atom	x (Å)	y (Å)
C1	1.273	1.143
C2	0.000	0.801
S3	-0.685	-0.888
H4	2.071	0.424
H5	1.558	2.177
H6	-0.786	1.529
H7	0.477	-1.581

	C1	C2	S3	H4	H5	H6	H7
C1		1.3185	2.8214	1.0735	1.0730	2.0951	2.8376
C2	1.3185		1.8228	2.1050	2.0791	1.0712	2.4291
S3	2.8214	1.8228		3.0525	3.7987	2.4194	1.3529
H4	1.0735	2.1050	3.0525		1.8265	3.0629	2.5613
H5	1.0730	2.0791	3.7987	1.8265		2.4320	3.9105
H6	2.0951	1.0712	2.4194	3.0629	2.4320		3.3565
H7	2.8376	2.4291	1.3529	2.5613	3.9105	3.3565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.095	C1	C2	H6	122.159
C2	C1	H4	122.961	C2	C1	H5	120.417
C2	S3	H7	98.718	S3	C2	H6	110.746
H4	C1	H5	116.622

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: HF/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	-0.324
2	C	-0.428
3	S	0.131
4	H	0.172
5	H	0.183
6	H	0.218
7	H	0.048

	x	y	z	Total
	1.551	0.817	0.000	1.753
CHELPG
AIM
ESP

	x	y	z
x	6.751	1.247	0.000
y	1.247	6.388	0.000
z	0.000	0.000	2.206

<r²>	75.447
(<r²>)^1/2	8.686

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)