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	hartrees
Energy at 0K	-475.563927
Energy at 298.15K
HF Energy	-475.563927
Nuclear repulsion energy	79.111345

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	3170	28.11	191.08	0.10	0.18
2	A₁	1850	1850	473.03	25.44	0.27	0.43
3	A₁	1384	1384	0.32	16.72	0.58	0.73
4	A₁	875	875	17.83	41.13	0.13	0.23
5	B₁	747	747	78.94	5.58	0.75	0.86
6	B₁	431	431	7.57	0.31	0.75	0.86
7	B₂	3258	3258	4.50	91.42	0.75	0.86
8	B₂	937	937	0.38	0.20	0.75	0.86
9	B₂	366	366	2.36	0.02	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.747
C2	0.000	-0.447
S3	0.000	1.109
H4	0.933	-2.294
H5	-0.933	-2.294

	C1	C2	S3	H4	H5
C1		1.3006	2.8564	1.0810	1.0810
C2	1.3006		1.5558	2.0692	2.0692
S3	2.8564	1.5558		3.5284	3.5284
H4	1.0810	2.0692	3.5284		1.8652
H5	1.0810	2.0692	3.5284	1.8652

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.371
C2	C1	H5	120.371		H4	C1	H5	119.258

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: wB97X-D/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	-1.073
2	C	0.756
3	S	-0.494
4	H	0.406
5	H	0.406

	x	y	z	Total
	0.000	0.000	-1.210	1.210
CHELPG
AIM
ESP

<r²>	66.493
(<r²>)^1/2	8.154

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)