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	hartrees
Energy at 0K	-475.544531
Energy at 298.15K
HF Energy	-475.544531
Nuclear repulsion energy	78.948113

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	3166	3028	27.19	171.54	0.15	0.25
2	A₁	1860	1779	456.59	14.25	0.13	0.22
3	A₁	1379	1319	0.68	14.79	0.58	0.73
4	A₁	875	837	20.33	32.01	0.29	0.45
5	B₁	751	719	94.38	1.96	0.75	0.86
6	B₁	422	404	5.38	0.66	0.75	0.86
7	B₂	3256	3114	4.53	101.56	0.75	0.86
8	B₂	936	895	0.02	0.98	0.75	0.86
9	B₂	362	346	2.86	0.54	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.750
C2	0.000	-0.448
S3	0.000	1.112
H4	0.934	-2.298
H5	-0.934	-2.298

	C1	C2	S3	H4	H5
C1		1.3026	2.8621	1.0833	1.0833
C2	1.3026		1.5595	2.0731	2.0731
S3	2.8621	1.5595		3.5357	3.5357
H4	1.0833	2.0731	3.5357		1.8690
H5	1.0833	2.0731	3.5357	1.8690

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.387
C2	C1	H5	120.387		H4	C1	H5	119.227

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: wB97X-D/6-311G**

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	-0.314
2	C	-0.102
3	S	0.071
4	H	0.173
5	H	0.173

	x	y	z	Total
	0.000	0.000	-1.254	1.254
CHELPG
AIM
ESP

<r²>	66.737
(<r²>)^1/2	8.169

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)