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	hartrees
Energy at 0K	-474.372656
Energy at 298.15K
HF Energy	-474.372656
Nuclear repulsion energy	79.471621

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	3309	2996	22.71	144.21	0.11	0.20
2	A₁	1953	1769	521.28	31.81	0.32	0.48
3	A₁	1498	1357	4.25	21.51	0.53	0.69
4	A₁	905	819	45.06	34.74	0.23	0.37
5	B₁	881	798	76.98	2.77	0.75	0.86
6	B₁	471	427	2.36	2.06	0.75	0.86
7	B₂	3401	3080	2.39	91.67	0.75	0.86
8	B₂	1021	925	0.19	0.58	0.75	0.86
9	B₂	403	365	0.45	0.40	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.739
C2	0.000	-0.447
S3	0.000	1.105
H4	0.928	-2.279
H5	-0.928	-2.279

	C1	C2	S3	H4	H5
C1		1.2923	2.8435	1.0742	1.0742
C2	1.2923		1.5512	2.0544	2.0544
S3	2.8435	1.5512		3.5089	3.5089
H4	1.0742	2.0544	3.5089		1.8566
H5	1.0742	2.0544	3.5089	1.8566

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.204
C2	C1	H5	120.204		H4	C1	H5	119.592

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: HF/6-31G(2df,p)

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	-0.535
2	C	0.303
3	S	-0.167
4	H	0.200
5	H	0.200

	x	y	z	Total
	0.000	0.000	-1.694	1.694
CHELPG
AIM
ESP

<r²>	66.061
(<r²>)^1/2	8.128

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CS (Thioketene)