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	hartrees
Energy at 0K	-476.680089
Energy at 298.15K
HF Energy	-476.455260
Nuclear repulsion energy	93.572435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3259	5.73
2	A'	3193	3193	1.68
3	A'	3168	3168	2.19
4	A'	2717	2717	1.20
5	A'	1652	1652	43.94
6	A'	1443	1443	8.98
7	A'	1318	1318	0.84
8	A'	1095	1095	22.78
9	A'	906	906	4.75
10	A'	706	706	17.91
11	A'	380	380	3.84
12	A"	1000	1000	20.27
13	A"	896	896	43.50
14	A"	609	609	15.72
15	A"	280	280	11.36

Atom	x (Å)	y (Å)
C1	1.286	1.099
C2	0.000	0.759
S3	-0.691	-0.853
H4	2.078	0.365
H5	1.571	2.140
H6	-0.770	1.518
H7	0.465	-1.526

	C1	C2	S3	H4	H5	H6	H7
C1		1.3308	2.7791	1.0799	1.0788	2.0984	2.7513
C2	1.3308		1.7537	2.1149	2.0917	1.0813	2.3319
S3	2.7791	1.7537		3.0251	3.7516	2.3724	1.3380
H4	1.0799	2.1149	3.0251		1.8464	3.0724	2.4856
H5	1.0788	2.0917	3.7516	1.8464		2.4216	3.8296
H6	2.0984	1.0813	2.3724	3.0724	2.4216		3.2853
H7	2.7513	2.3319	1.3380	2.4856	3.8296	3.2853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	128.051	C1	C2	H6	120.552
C2	C1	H4	122.294	C2	C1	H5	120.109
C2	S3	H7	97.000	S3	C2	H6	111.397
H4	C1	H5	117.597

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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: B2PLYP=FULLultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)