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	hartrees
Energy at 0K	-475.604698
Energy at 298.15K
HF Energy	-475.604698
Nuclear repulsion energy	78.650784

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	3144	3144	21.93	188.86	0.15	0.26
2	A₁	1825	1825	387.01	10.05	0.10	0.18
3	A₁	1380	1380	1.41	16.42	0.57	0.72
4	A₁	858	858	15.16	30.78	0.29	0.45
5	B₁	704	704	90.65	1.59	0.75	0.86
6	B₁	414	414	4.82	0.54	0.75	0.86
7	B₂	3226	3226	2.94	110.63	0.75	0.86
8	B₂	926	926	0.00	0.85	0.75	0.86
9	B₂	356	356	3.08	0.47	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.758
C2	0.000	-0.449
S3	0.000	1.116
H4	0.933	-2.310
H5	-0.933	-2.310

	C1	C2	S3	H4	H5
C1		1.3085	2.8737	1.0844	1.0844
C2	1.3085		1.5652	2.0817	2.0817
S3	2.8737	1.5652		3.5509	3.5509
H4	1.0844	2.0817	3.5509		1.8665
H5	1.0844	2.0817	3.5509	1.8665

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.618
C2	C1	H5	120.618		H4	C1	H5	118.765

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: TPSSh/6-311G**

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	-0.294
2	C	-0.107
3	S	0.075
4	H	0.163
5	H	0.163

	x	y	z	Total
	0.000	0.000	-1.239	1.239
CHELPG
AIM
ESP

<r²>	67.142
(<r²>)^1/2	8.194

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)