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	hartrees
Energy at 0K	-475.038240
Energy at 298.15K
HF Energy	-474.419858
Nuclear repulsion energy	78.690340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3185	3185
2	A₁	1817	1817
3	A₁	1400	1400
4	A₁	850	850
5	B₁	738	738
6	B₁	416	416
7	B₂	3238	3238
8	B₂	946	946
9	B₂	352	352

Atom	y (Å)	z (Å)
C1	0.000	-1.759
C2	0.000	-0.449
S3	0.000	1.116
H4	0.930	-2.303
H5	-0.930	-2.303

	C1	C2	S3	H4	H5
C1		1.3104	2.8751	1.0779	1.0779
C2	1.3104		1.5647	2.0748	2.0748
S3	2.8751	1.5647		3.5435	3.5435
H4	1.0779	2.0748	3.5435		1.8610
H5	1.0779	2.0748	3.5435	1.8610

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.313
C2	C1	H5	120.313		H4	C1	H5	119.374

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: CCSD(T)=FULL/daug-cc-pVTZ

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: CCSD(T)=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)