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	hartrees
Energy at 0K	-475.298237
Energy at 298.15K
HF Energy	-475.298237
Nuclear repulsion energy	78.736274

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	3198	3048	27.08	167.90	0.12	0.21
2	A₁	1874	1786	372.14	6.06	0.25	0.40
3	A₁	1393	1327	0.91	18.47	0.56	0.72
4	A₁	877	836	18.11	29.13	0.28	0.43
5	B₁	718	684	99.06	0.77	0.75	0.86
6	B₁	430	410	1.90	1.72	0.75	0.86
7	B₂	3282	3128	4.91	104.65	0.75	0.86
8	B₂	942	898	0.34	0.66	0.75	0.86
9	B₂	363	346	1.69	0.35	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.755
C2	0.000	-0.448
S3	0.000	1.115
H4	0.934	-2.309
H5	-0.934	-2.309

	C1	C2	S3	H4	H5
C1		1.3077	2.8699	1.0862	1.0862
C2	1.3077		1.5622	2.0829	2.0829
S3	2.8699	1.5622		3.5490	3.5490
H4	1.0862	2.0829	3.5490		1.8689
H5	1.0862	2.0829	3.5490	1.8689

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.652
C2	C1	H5	120.652		H4	C1	H5	118.696

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: PBE1PBE/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	-0.525
2	C	0.095
3	S	-0.021
4	H	0.226
5	H	0.226

	x	y	z	Total
	0.000	0.000	-1.388	1.388
CHELPG
AIM
ESP

<r²>	66.812
(<r²>)^1/2	8.174

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)