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	hartrees
Energy at 0K	-475.624426
Energy at 298.15K
HF Energy	-475.624426
Nuclear repulsion energy	78.804100

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	3140	3140	23.10	201.97	0.10	0.19
2	A₁	1813	1813	397.15	18.68	0.25	0.41
3	A₁	1381	1381	0.96	18.00	0.55	0.71
4	A₁	858	858	13.24	39.48	0.13	0.24
5	B₁	704	704	77.89	4.44	0.75	0.86
6	B₁	421	421	6.56	0.34	0.75	0.86
7	B₂	3220	3220	3.39	98.67	0.75	0.86
8	B₂	928	928	0.44	0.17	0.75	0.86
9	B₂	359	359	2.56	0.01	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.754
C2	0.000	-0.447
S3	0.000	1.114
H4	0.932	-2.307
H5	-0.932	-2.307

	C1	C2	S3	H4	H5
C1		1.3069	2.8681	1.0833	1.0833
C2	1.3069		1.5612	2.0797	2.0797
S3	2.8681	1.5612		3.5451	3.5451
H4	1.0833	2.0797	3.5451		1.8638
H5	1.0833	2.0797	3.5451	1.8638

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.655
C2	C1	H5	120.655		H4	C1	H5	118.690

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	-0.302
2	C	0.752
3	S	-0.662
4	H	0.106
5	H	0.106

	x	y	z	Total
	0.000	0.000	-1.157	1.157
CHELPG
AIM
ESP

<r²>	66.963
(<r²>)^1/2	8.183

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)