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	hartrees
Energy at 0K	-475.622010
Energy at 298.15K	-475.625842
HF Energy	-475.622010
Nuclear repulsion energy	93.888713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3369	3061	9.73
2	A'	3320	3015	2.28
3	A'	3285	2984	3.23
4	A'	2857	2596	1.05
5	A'	1798	1633	43.22
6	A'	1548	1406	8.49
7	A'	1416	1286	2.23
8	A'	1177	1069	24.58
9	A'	975	886	6.12
10	A'	744	676	17.45
11	A'	405	368	4.23
12	A"	1104	1003	13.77
13	A"	1037	942	57.59
14	A"	659	599	15.33
15	A"	259	235	13.79

Atom	x (Å)	y (Å)
C1	1.268	1.106
C2	0.000	0.765
S3	-0.682	-0.858
H4	2.062	0.384
H5	1.547	2.142
H6	-0.768	1.515
H7	0.454	-1.544

	C1	C2	S3	H4	H5	H6	H7
C1		1.3136	2.7676	1.0733	1.0725	2.0770	2.7729
C2	1.3136		1.7597	2.0967	2.0715	1.0738	2.3532
S3	2.7676	1.7597		3.0112	3.7371	2.3743	1.3271
H4	1.0733	2.0967	3.0112		1.8321	3.0477	2.5103
H5	1.0725	2.0715	3.7371	1.8321		2.3988	3.8450
H6	2.0770	1.0738	2.3743	3.0477	2.3988		3.2944
H7	2.7729	2.3532	1.3271	2.5103	3.8450	3.2944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.867	C1	C2	H6	120.589
C2	C1	H4	122.591	C2	C1	H5	120.155
C2	S3	H7	98.370	S3	C2	H6	111.544
H4	C1	H5	117.254

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: HF/cc-pVQZ

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	-0.252
2	C	-0.209
3	S	0.039
4	H	0.097
5	H	0.135
6	H	0.153
7	H	0.037

	x	y	z	Total
	0.963	0.467	0.000	1.071
CHELPG
AIM
ESP

	x	y	z
x	7.686	1.548	0.000
y	1.548	7.276	0.000
z	0.000	0.000	4.489

<r²>	72.968
(<r²>)^1/2	8.542

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: HF/cc-pVQZ

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)