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	hartrees
Energy at 0K	-87.447747
Energy at 298.15K
HF Energy	-87.447747
Nuclear repulsion energy	43.587358

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	3158	3035	24.59	177.49	0.12	0.21
2	A₁	1805	1735	328.86	8.67	0.14	0.24
3	A₁	1394	1340	7.24	17.31	0.54	0.70
4	A₁	799	768	17.77	27.97	0.39	0.56
5	B₁	819	787	141.47	4.45	0.75	0.86
6	B₁	399	383	10.10	0.02	0.75	0.86
7	B₂	3256	3129	0.21	101.85	0.75	0.86
8	B₂	953	916	0.75	1.17	0.75	0.86
9	B₂	354	340	6.11	1.42	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.794
C2	0.000	-0.471
S3	0.000	1.143
H4	0.933	-2.353
H5	-0.933	-2.353

	C1	C2	S3	H4	H5
C1		1.3222	2.9371	1.0882	1.0882
C2	1.3222		1.6148	2.1006	2.1006
S3	2.9371	1.6148		3.6191	3.6191
H4	1.0882	2.1006	3.6191		1.8667
H5	1.0882	2.1006	3.6191	1.8667

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.945
C2	C1	H5	120.945		H4	C1	H5	118.110

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B3LYP/LANL2DZ

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	-0.467
2	C	-0.131
3	S	0.099
4	H	0.249
5	H	0.249

	x	y	z	Total
	0.000	0.000	-1.565	1.565
CHELPG
AIM
ESP

<r²>	56.039
(<r²>)^1/2	7.486

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)