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	hartrees
Energy at 0K	-476.047732
Energy at 298.15K	-476.051363
HF Energy	-475.588379
Nuclear repulsion energy	93.000513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3108	10.10
2	A'	3198	3051	4.28
3	A'	3164	3019	3.17
4	A'	2754	2628	6.24
5	A'	1671	1595	27.88
6	A'	1445	1379	7.77
7	A'	1321	1261	1.39
8	A'	1099	1049	27.86
9	A'	924	882	5.93
10	A'	718	685	14.87
11	A'	382	364	3.95
12	A"	989	943	28.24
13	A"	864	824	36.77
14	A"	587	560	14.09
15	A"	228	218	15.53

Atom	x (Å)	y (Å)
C1	1.297	1.100
C2	0.000	0.767
S3	-0.698	-0.857
H4	2.088	0.354
H5	1.592	2.145
H6	-0.769	1.536
H7	0.469	-1.515

	C1	C2	S3	H4	H5	H6	H7
C1		1.3395	2.7949	1.0871	1.0856	2.1117	2.7430
C2	1.3395		1.7676	2.1288	2.1054	1.0876	2.3293
S3	2.7949	1.7676		3.0382	3.7756	2.3945	1.3390
H4	1.0871	2.1288	3.0382		1.8584	3.0920	2.4733
H5	1.0856	2.1054	3.7756	1.8584		2.4376	3.8283
H6	2.1117	1.0876	2.3945	3.0920	2.4376		3.2924
H7	2.7430	2.3293	1.3390	2.4733	3.8283	3.2924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.654	C1	C2	H6	120.573
C2	C1	H4	122.282	C2	C1	H5	120.127
C2	S3	H7	96.162	S3	C2	H6	111.773
H4	C1	H5	117.591

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)