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	hartrees
Energy at 0K	-475.573115
Energy at 298.15K
HF Energy	-475.573115
Nuclear repulsion energy	79.213084

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	3168	3168	28.37	182.22	0.11	0.20
2	A₁	1850	1850	465.21	20.98	0.24	0.39
3	A₁	1382	1382	0.39	15.41	0.58	0.73
4	A₁	877	877	17.52	35.43	0.20	0.33
5	B₁	745	745	80.98	3.92	0.75	0.86
6	B₁	433	433	6.76	0.26	0.75	0.86
7	B₂	3256	3256	4.75	90.34	0.75	0.86
8	B₂	938	938	0.19	0.21	0.75	0.86
9	B₂	368	368	2.23	0.12	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.745
C2	0.000	-0.445
S3	0.000	1.108
H4	0.932	-2.291
H5	-0.932	-2.291

	C1	C2	S3	H4	H5
C1		1.3003	2.8528	1.0807	1.0807
C2	1.3003		1.5525	2.0687	2.0687
S3	2.8528	1.5525		3.5247	3.5247
H4	1.0807	2.0687	3.5247		1.8650
H5	1.0807	2.0687	3.5247	1.8650

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.365
C2	C1	H5	120.365		H4	C1	H5	119.271

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.071
2	C	-0.202
3	S	0.125
4	H	0.074
5	H	0.074

	x	y	z	Total
	0.000	0.000	-1.186	1.186
CHELPG
AIM
ESP

<r²>	66.321
(<r²>)^1/2	8.144

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)