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	hartrees
Energy at 0K	-476.010231
Energy at 298.15K	-476.013861
HF Energy	-475.577080
Nuclear repulsion energy	92.893414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3102	11.17
2	A'	3181	3045	4.44
3	A'	3148	3014	3.79
4	A'	2615	2503	10.69
5	A'	1673	1601	29.25
6	A'	1448	1386	8.03
7	A'	1328	1272	0.87
8	A'	1107	1059	27.32
9	A'	924	885	6.86
10	A'	716	686	15.64
11	A'	386	370	4.14
12	A"	982	940	31.68
13	A"	856	820	45.19
14	A"	590	564	15.83
15	A"	232	222	19.50

Atom	x (Å)	y (Å)
C1	1.297	1.103
C2	0.000	0.766
S3	-0.698	-0.858
H4	2.094	0.362
H5	1.590	2.149
H6	-0.772	1.534
H7	0.476	-1.526

	C1	C2	S3	H4	H5	H6	H7
C1		1.3397	2.7972	1.0882	1.0866	2.1129	2.7536
C2	1.3397		1.7676	2.1323	2.1073	1.0890	2.3406
S3	2.7972	1.7676		3.0467	3.7786	2.3934	1.3509
H4	1.0882	2.1323	3.0467		1.8569	3.0959	2.4858
H5	1.0866	2.1073	3.7786	1.8569		2.4403	3.8399
H6	2.1129	1.0890	2.3934	3.0959	2.4403		3.3046
H7	2.7536	2.3406	1.3509	2.4858	3.8399	3.3046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.830	C1	C2	H6	120.561
C2	C1	H4	122.524	C2	C1	H5	120.220
C2	S3	H7	96.358	S3	C2	H6	111.609
H4	C1	H5	117.256

All results from a given calculation for CH₂CHSH (Ethenethiol)

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

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)