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	hartrees
Energy at 0K	-475.562124
Energy at 298.15K
HF Energy	-475.562124
Nuclear repulsion energy	78.482911

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	3170	3039	19.80	182.40	0.12	0.21
2	A₁	1837	1761	341.63	5.09	0.23	0.38
3	A₁	1394	1336	0.54	20.35	0.55	0.71
4	A₁	859	823	15.77	29.14	0.28	0.43
5	B₁	698	670	89.81	0.46	0.75	0.86
6	B₁	420	402	1.38	1.71	0.75	0.86
7	B₂	3255	3120	2.50	113.20	0.75	0.86
8	B₂	936	898	0.06	0.61	0.75	0.86
9	B₂	356	341	1.60	0.33	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.762
C2	0.000	-0.450
S3	0.000	1.119
H4	0.934	-2.315
H5	-0.934	-2.315

	C1	C2	S3	H4	H5
C1		1.3122	2.8806	1.0852	1.0852
C2	1.3122		1.5684	2.0858	2.0858
S3	2.8806	1.5684		3.5581	3.5581
H4	1.0852	2.0858	3.5581		1.8678
H5	1.0852	2.0858	3.5581	1.8678

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.622
C2	C1	H5	120.622		H4	C1	H5	118.756

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	-0.403
2	C	0.074
3	S	-0.020
4	H	0.175
5	H	0.175

	x	y	z	Total
	0.000	0.000	-1.393	1.393
CHELPG
AIM
ESP

<r²>	67.136
(<r²>)^1/2	8.194

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: TPSSh/6-31G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)