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	hartrees
Energy at 0K	-475.318587
Energy at 298.15K
HF Energy	-475.181294
Nuclear repulsion energy	78.533391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3206	3206	24.06	169.20	0.12	0.21
2	A₁	1842	1842	328.58	3.85	0.22	0.36
3	A₁	1410	1410	0.28	19.46	0.55	0.71
4	A₁	859	859	12.98	30.02	0.28	0.44
5	B₁	714	714	86.22	0.48	0.75	0.86
6	B₁	420	420	1.41	1.54	0.75	0.86
7	B₂	3296	3296	2.93	106.40	0.75	0.86
8	B₂	953	953	0.04	0.55	0.75	0.86
9	B₂	360	360	1.39	0.33	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.762
C2	0.000	-0.450
S3	0.000	1.118
H4	0.932	-2.312
H5	-0.932	-2.312

	C1	C2	S3	H4	H5
C1		1.3120	2.8797	1.0820	1.0820
C2	1.3120		1.5677	2.0822	2.0822
S3	2.8797	1.5677		3.5540	3.5540
H4	1.0820	2.0822	3.5540		1.8636
H5	1.0820	2.0822	3.5540	1.8636

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.552
C2	C1	H5	120.552		H4	C1	H5	118.896

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

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: B2PLYP=FULLultrafine/6-31G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)