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	hartrees
Energy at 0K	-475.509641
Energy at 298.15K
HF Energy	-475.509641
Nuclear repulsion energy	77.896918

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	3084	3061	19.87	184.96	0.12	0.21
2	A₁	1779	1766	304.35	2.61	0.20	0.33
3	A₁	1348	1337	1.32	22.41	0.55	0.71
4	A₁	826	820	12.83	28.85	0.28	0.44
5	B₁	650	645	79.98	0.11	0.75	0.86
6	B₁	409	406	1.05	1.60	0.75	0.86
7	B₂	3161	3137	1.92	115.71	0.75	0.86
8	B₂	909	902	0.13	0.47	0.75	0.86
9	B₂	352	350	1.48	0.26	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.774
C2	0.000	-0.454
S3	0.000	1.127
H4	0.938	-2.334
H5	-0.938	-2.334

	C1	C2	S3	H4	H5
C1		1.3195	2.9014	1.0928	1.0928
C2	1.3195		1.5819	2.1009	2.1009
S3	2.9014	1.5819		3.5866	3.5866
H4	1.0928	2.1009	3.5866		1.8765
H5	1.0928	2.1009	3.5866	1.8765

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.842
C2	C1	H5	120.842		H4	C1	H5	118.316

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: BLYP/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	-0.326
2	C	0.103
3	S	-0.052
4	H	0.137
5	H	0.137

	x	y	z	Total
	0.000	0.000	-1.306	1.306
CHELPG
AIM
ESP

<r²>	67.998
(<r²>)^1/2	8.246

All results from a given calculation for CH2CS (Thioketene)

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

States and conformations

All results from a given calculation for CH₂CS (Thioketene)