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	hartrees
Energy at 0K	-474.419195
Energy at 298.15K
HF Energy	-474.419195
Nuclear repulsion energy	79.460659

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	3295	2999	22.28	153.55	0.13	0.22
2	A₁	1926	1753	575.14	46.80	0.23	0.37
3	A₁	1497	1363	4.38	18.52	0.54	0.70
4	A₁	903	822	41.21	36.54	0.24	0.38
5	B₁	881	802	87.38	5.97	0.75	0.86
6	B₁	465	423	5.09	0.59	0.75	0.86
7	B₂	3384	3079	2.26	88.40	0.75	0.86
8	B₂	1022	930	0.44	0.62	0.75	0.86
9	B₂	399	363	0.92	0.68	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.740
C2	0.000	-0.447
S3	0.000	1.105
H4	0.928	-2.278
H5	-0.928	-2.278

	C1	C2	S3	H4	H5
C1		1.2928	2.8445	1.0725	1.0725
C2	1.2928		1.5517	2.0525	2.0525
S3	2.8445	1.5517		3.5075	3.5075
H4	1.0725	2.0525	3.5075		1.8556
H5	1.0725	2.0525	3.5075	1.8556

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.111
C2	C1	H5	120.111		H4	C1	H5	119.779

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: HF/cc-pVTZ

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	-0.383
2	C	0.107
3	S	-0.078
4	H	0.177
5	H	0.177

	x	y	z	Total
	0.000	0.000	-1.556	1.556
CHELPG
AIM
ESP

<r²>	66.225
(<r²>)^1/2	8.138

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)