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	hartrees
Energy at 0K	-475.538766
Energy at 298.15K
HF Energy	-475.538766
Nuclear repulsion energy	77.617940

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	3068	3062	21.78	221.39	0.11	0.19
2	A₁	1754	1751	366.40	14.92	0.21	0.35
3	A₁	1321	1318	2.05	19.90	0.55	0.71
4	A₁	823	821	11.27	39.64	0.15	0.26
5	B₁	681	680	76.42	3.80	0.75	0.86
6	B₁	379	378	6.42	0.14	0.75	0.86
7	B₂	3150	3144	2.77	108.82	0.75	0.86
8	B₂	888	886	0.36	0.19	0.75	0.86
9	B₂	337	336	2.85	0.02	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.780
C2	0.000	-0.456
S3	0.000	1.131
H4	0.942	-2.343
H5	-0.942	-2.343

	C1	C2	S3	H4	H5
C1		1.3249	2.9119	1.0974	1.0974
C2	1.3249		1.5869	2.1096	2.1096
S3	2.9119	1.5869		3.5999	3.5999
H4	1.0974	2.1096	3.5999		1.8846
H5	1.0974	2.1096	3.5999	1.8846

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.836
C2	C1	H5	120.836		H4	C1	H5	118.328

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: BLYP/aug-cc-pVDZ

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	0.942
2	C	-0.045
3	S	-0.004
4	H	-0.446
5	H	-0.446

	x	y	z	Total
	0.000	0.000	-1.080	1.080
CHELPG
AIM
ESP

<r²>	68.877
(<r²>)^1/2	8.299

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)