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	hartrees
Energy at 0K	-474.420502
Energy at 298.15K
HF Energy	-474.420502
Nuclear repulsion energy	79.468134

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	3296	2981	23.12	155.64	0.10	0.18
2	A₁	1919	1736	605.41	65.37	0.26	0.42
3	A₁	1498	1355	5.22	20.51	0.55	0.71
4	A₁	902	816	42.27	46.07	0.13	0.22
5	B₁	881	797	81.42	9.98	0.75	0.86
6	B₁	463	418	7.08	0.55	0.75	0.86
7	B₂	3385	3062	2.77	83.44	0.75	0.86
8	B₂	1022	924	1.03	0.33	0.75	0.86
9	B₂	399	361	1.24	0.18	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		1.2929	2.8443	1.0725	1.0725
C2	1.2929		1.5515	2.0525	2.0525
S3	2.8443	1.5515		3.5072	3.5072
H4	1.0725	2.0525	3.5072		1.8556
H5	1.0725	2.0525	3.5072	1.8556

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.107
C2	C1	H5	120.107		H4	C1	H5	119.787

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: HF/daug-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	-1.621
2	C	1.081
3	S	-0.383
4	H	0.461
5	H	0.461

	x	y	z	Total
	0.000	0.000	-1.567	1.567
CHELPG
AIM
ESP

<r²>	66.309
(<r²>)^1/2	8.143

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)