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	hartrees
Energy at 0K	-475.579361
Energy at 298.15K
HF Energy	-475.579361
Nuclear repulsion energy	78.428382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	3066	20.83
2	A₁	1756	1756	372.46
3	A₁	1344	1344	1.62
4	A₁	831	831	10.79
5	B₁	671	671	74.36
6	B₁	407	407	7.55
7	B₂	3135	3135	2.77
8	B₂	910	910	0.31
9	B₂	353	353	3.02

Atom	y (Å)	z (Å)
C1	0.000	-1.762
C2	0.000	-0.449
S3	0.000	1.119
H4	0.934	-2.322
H5	-0.934	-2.322

	C1	C2	S3	H4	H5
C1		1.3136	2.8817	1.0884	1.0884
C2	1.3136		1.5682	2.0926	2.0926
S3	2.8817	1.5682		3.5653	3.5653
H4	1.0884	2.0926	3.5653		1.8676
H5	1.0884	2.0926	3.5653	1.8676

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.913
C2	C1	H5	120.913		H4	C1	H5	118.174

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: BLYP/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	-0.625
2	C	0.203
3	S	-0.108
4	H	0.265
5	H	0.265

	x	y	z	Total
	0.000	0.000	-1.007	1.007
CHELPG
AIM
ESP

<r²>	67.727
(<r²>)^1/2	8.230

All results from a given calculation for CH2CS (Thioketene)

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

States and conformations

All results from a given calculation for CH₂CS (Thioketene)