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	hartrees
Energy at 0K	-476.348867
Energy at 298.15K	-476.352586
HF Energy	-475.606079
Nuclear repulsion energy	93.733287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3296	4.75
2	A'	3234	3234	1.55
3	A'	3201	3201	1.64
4	A'	2742	2742	0.53
5	A'	1690	1690	37.40
6	A'	1454	1454	7.83
7	A'	1326	1326	1.53
8	A'	1105	1105	21.59
9	A'	919	919	4.64
10	A'	726	726	15.09
11	A'	383	383	3.76
12	A"	1013	1013	17.88
13	A"	916	916	40.97
14	A"	613	613	16.04
15	A"	264	264	9.70

Atom	x (Å)	y (Å)
C1	1.287	1.091
C2	0.000	0.760
S3	-0.692	-0.849
H4	2.072	0.350
H5	1.578	2.128
H6	-0.764	1.524
H7	0.463	-1.520

	C1	C2	S3	H4	H5	H6	H7
C1		1.3284	2.7708	1.0794	1.0780	2.0955	2.7371
C2	1.3284		1.7518	2.1120	2.0888	1.0803	2.3264
S3	2.7708	1.7518		3.0127	3.7444	2.3747	1.3356
H4	1.0794	2.1120	3.0127		1.8455	3.0689	2.4664
H5	1.0780	2.0888	3.7444	1.8455		2.4185	3.8147
H6	2.0955	1.0803	2.3747	3.0689	2.4185		3.2820
H7	2.7371	2.3264	1.3356	2.4664	3.8147	3.2820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.670	C1	C2	H6	120.567
C2	C1	H4	122.267	C2	C1	H5	120.112
C2	S3	H7	96.868	S3	C2	H6	111.762
H4	C1	H5	117.622

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: MP3=FULL/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: MP3=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)