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	hartrees
Energy at 0K	-473.114015
Energy at 298.15K
HF Energy	-473.114015
Nuclear repulsion energy	76.967979

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	3070	3053	25.01	175.74	0.13	0.22
2	A₁	1783	1773	264.03	1.35	0.06	0.11
3	A₁	1391	1383	5.59	26.52	0.55	0.71
4	A₁	778	773	12.61	26.17	0.34	0.50
5	B₁	727	723	105.82	0.17	0.75	0.86
6	B₁	417	415	4.19	1.41	0.75	0.86
7	B₂	3136	3118	2.87	116.89	0.75	0.86
8	B₂	931	926	1.11	1.74	0.75	0.86
9	B₂	355	353	3.43	0.48	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.789
C2	0.000	-0.477
S3	0.000	1.144
H4	0.935	-2.356
H5	-0.935	-2.356

	C1	C2	S3	H4	H5
C1		1.3111	2.9327	1.0938	1.0938
C2	1.3111		1.6216	2.0985	2.0985
S3	2.9327	1.6216		3.6231	3.6231
H4	1.0938	2.0985	3.6231		1.8700
H5	1.0938	2.0985	3.6231	1.8700

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	121.260
C2	C1	H5	121.260		H4	C1	H5	117.480

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: BLYP/3-21G

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	-0.536
2	C	-0.245
3	S	0.324
4	H	0.228
5	H	0.228

	x	y	z	Total
	0.000	0.000	-1.662	1.662
CHELPG
AIM
ESP

<r²>	69.433
(<r²>)^1/2	8.333

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CH₂CS (Thioketene)