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	hartrees
Energy at 0K	-476.141786
Energy at 298.15K	-476.145482
HF Energy	-475.605812
Nuclear repulsion energy	93.451692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3076	5.45
2	A'	3198	3016	1.89
3	A'	3168	2987	2.10
4	A'	2719	2564	0.89
5	A'	1674	1579	33.45
6	A'	1448	1365	7.68
7	A'	1320	1245	1.59
8	A'	1101	1038	20.62
9	A'	915	863	4.56
10	A'	721	680	14.00
11	A'	381	359	3.62
12	A"	1002	945	18.58
13	A"	907	856	39.22
14	A"	606	572	15.24
15	A"	258	243	9.69

Atom	x (Å)	y (Å)
C1	1.291	1.094
C2	0.000	0.763
S3	-0.694	-0.852
H4	2.078	0.351
H5	1.584	2.134
H6	-0.765	1.530
H7	0.463	-1.525

	C1	C2	S3	H4	H5	H6	H7
C1		1.3326	2.7792	1.0823	1.0810	2.1020	2.7462
C2	1.3326		1.7572	2.1182	2.0951	1.0836	2.3339
S3	2.7792	1.7572		3.0213	3.7555	2.3824	1.3385
H4	1.0823	2.1182	3.0213		1.8508	3.0780	2.4749
H5	1.0810	2.0951	3.7555	1.8508		2.4257	3.8269
H6	2.1020	1.0836	2.3824	3.0780	2.4257		3.2922
H7	2.7462	2.3339	1.3385	2.4749	3.8269	3.2922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.645	C1	C2	H6	120.562
C2	C1	H4	122.263	C2	C1	H5	120.101
C2	S3	H7	96.927	S3	C2	H6	111.793
H4	C1	H5	117.635

All results from a given calculation for CH₂CHSH (Ethenethiol)

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

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)