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	hartrees
Energy at 0K	-475.114547
Energy at 298.15K
HF Energy	-474.428321
Nuclear repulsion energy	78.760715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3166	3166
2	A₁	1808	1808
3	A₁	1391	1391
4	A₁	845	845
5	B₁	721	721
6	B₁	408	408
7	B₂	3260	3260
8	B₂	939	939
9	B₂	353	353

Atom	y (Å)	z (Å)
C1	0.000	-1.758
C2	0.000	-0.447
S3	0.000	1.114
H4	0.933	-2.301
H5	-0.933	-2.301

	C1	C2	S3	H4	H5
C1		1.3102	2.8721	1.0796	1.0796
C2	1.3102		1.5619	2.0749	2.0749
S3	2.8721	1.5619		3.5404	3.5404
H4	1.0796	2.0749	3.5404		1.8660
H5	1.0796	2.0749	3.5404	1.8660

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.203
C2	C1	H5	120.203		H4	C1	H5	119.593

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

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 CH2CS (Thioketene)

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)