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	hartrees
Energy at 0K	-474.114974
Energy at 298.15K
HF Energy	-474.114974
Nuclear repulsion energy	79.192408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3075	3075	46.87
2	A₁	1831	1831	396.58
3	A₁	1289	1289	6.82
4	A₁	867	867	10.42
5	B₁	656	656	79.23
6	B₁	424	424	10.91
7	B₂	3155	3155	12.34
8	B₂	868	868	0.02
9	B₂	353	353	4.03

Atom	y (Å)	z (Å)
C1	0.000	-1.743
C2	0.000	-0.442
S3	0.000	1.107
H4	0.938	-2.303
H5	-0.938	-2.303

	C1	C2	S3	H4	H5
C1		1.3011	2.8502	1.0919	1.0919
C2	1.3011		1.5491	2.0837	2.0837
S3	2.8502	1.5491		3.5365	3.5365
H4	1.0919	2.0837	3.5365		1.8750
H5	1.0919	2.0837	3.5365	1.8750

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.840
C2	C1	H5	120.840		H4	C1	H5	118.320

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: LSDA/aug-cc-pV(T+d)Z

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	-0.617
2	C	0.336
3	S	-0.240
4	H	0.260
5	H	0.260

	x	y	z	Total
	0.000	0.000	-1.001	1.001
CHELPG
AIM
ESP

<r²>	66.457
(<r²>)^1/2	8.152

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: LSDA/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₂CS (Thioketene)