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	hartrees
Energy at 0K	-475.513605
Energy at 298.15K
HF Energy	-475.513605
Nuclear repulsion energy	77.204033

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	3174	3054	20.67	192.60	0.12	0.22
2	A₁	1828	1758	299.38	3.31	0.20	0.33
3	A₁	1422	1369	3.47	24.39	0.54	0.70
4	A₁	801	770	16.84	28.57	0.29	0.45
5	B₁	795	765	116.66	0.81	0.75	0.86
6	B₁	386	371	2.61	1.65	0.75	0.86
7	B₂	3258	3134	1.52	119.41	0.75	0.86
8	B₂	968	931	0.45	1.62	0.75	0.86
9	B₂	334	321	2.59	0.54	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.786
C2	0.000	-0.473
S3	0.000	1.141
H4	0.929	-2.347
H5	-0.929	-2.347

	C1	C2	S3	H4	H5
C1		1.3126	2.9268	1.0857	1.0857
C2	1.3126		1.6141	2.0916	2.0916
S3	2.9268	1.6141		3.6096	3.6096
H4	1.0857	2.0916	3.6096		1.8590
H5	1.0857	2.0916	3.6096	1.8590

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	121.117
C2	C1	H5	121.117		H4	C1	H5	117.767

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	-0.467
2	C	-0.114
3	S	0.165
4	H	0.209
5	H	0.209

	x	y	z	Total
	0.000	0.000	-1.826	1.826
CHELPG
AIM
ESP

<r²>	69.073
(<r²>)^1/2	8.311

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)