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	hartrees
Energy at 0K	-469.961162
Energy at 298.15K
HF Energy	-469.961162
Nuclear repulsion energy	78.610543

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	3424	3020	82.21	87.39	0.14	0.24
2	A₁	2046	1805	165.99	0.36	0.32	0.48
3	A₁	1540	1358	0.56	23.95	0.66	0.80
4	A₁	933	823	4.62	20.75	0.32	0.48
5	B₁	779	687	59.85	0.00	0.75	0.86
6	B₁	421	372	0.21	0.67	0.75	0.86
7	B₂	3562	3142	9.21	67.55	0.75	0.86
8	B₂	1033	911	1.37	0.49	0.75	0.86
9	B₂	357	315	0.40	0.27	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.758
C2	0.000	-0.442
S3	0.000	1.116
H4	0.932	-2.329
H5	-0.932	-2.329

	C1	C2	S3	H4	H5
C1		1.3169	2.8745	1.0928	1.0928
C2	1.3169		1.5576	2.1048	2.1048
S3	2.8745	1.5576		3.5686	3.5686
H4	1.0928	2.1048	3.5686		1.8646
H5	1.0928	2.1048	3.5686	1.8646

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	121.446
C2	C1	H5	121.446		H4	C1	H5	117.107

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: PBE1PBE/STO-3G

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	-0.244
2	C	-0.120
3	S	0.172
4	H	0.096
5	H	0.096

	x	y	z	Total
	0.000	0.000	0.016	0.016
CHELPG
AIM
ESP

<r²>	65.712
(<r²>)^1/2	8.106

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CH₂CS (Thioketene)