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	hartrees
Energy at 0K	-476.046921
Energy at 298.15K	-476.050553
HF Energy	-475.588427
Nuclear repulsion energy	93.027309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3260	9.87
2	A'	3201	3201	4.13
3	A'	3167	3167	3.21
4	A'	2756	2756	6.09
5	A'	1675	1675	27.37
6	A'	1446	1446	7.72
7	A'	1323	1323	1.49
8	A'	1101	1101	27.77
9	A'	925	925	5.94
10	A'	719	719	14.88
11	A'	382	382	3.95
12	A"	990	990	28.25
13	A"	866	866	36.81
14	A"	587	587	14.10
15	A"	227	227	15.58

Atom	x (Å)	y (Å)
C1	1.297	1.100
C2	0.000	0.767
S3	-0.697	-0.857
H4	2.088	0.354
H5	1.591	2.144
H6	-0.769	1.536
H7	0.469	-1.515

	C1	C2	S3	H4	H5	H6	H7
C1		1.3388	2.7939	1.0869	1.0855	2.1108	2.7422
C2	1.3388		1.7673	2.1280	2.1047	1.0874	2.3289
S3	2.7939	1.7673		3.0370	3.7745	2.3942	1.3389
H4	1.0869	2.1280	3.0370		1.8581	3.0910	2.4723
H5	1.0855	2.1047	3.7745	1.8581		2.4367	3.8273
H6	2.1108	1.0874	2.3942	3.0910	2.4367		3.2919
H7	2.7422	2.3289	1.3389	2.4723	3.8273	3.2919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.649	C1	C2	H6	120.568
C2	C1	H4	122.282	C2	C1	H5	120.131
C2	S3	H7	96.164	S3	C2	H6	111.784
H4	C1	H5	117.587

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: CCSD/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: CCSD/6-311G**

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)