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	hartrees
Energy at 0K	-475.331641
Energy at 298.15K
HF Energy	-475.331641
Nuclear repulsion energy	78.567849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3078	3056	26.66
2	A₁	1790	1776	354.25
3	A₁	1319	1309	3.70
4	A₁	846	840	10.22
5	B₁	651	647	81.34
6	B₁	412	409	5.24
7	B₂	3156	3132	4.26
8	B₂	889	882	0.00
9	B₂	351	349	2.85

Atom	y (Å)	z (Å)
C1	0.000	-1.759
C2	0.000	-0.447
S3	0.000	1.117
H4	0.937	-2.317
H5	-0.937	-2.317

	C1	C2	S3	H4	H5
C1		1.3124	2.8760	1.0906	1.0906
C2	1.3124		1.5636	2.0921	2.0921
S3	2.8760	1.5636		3.5596	3.5596
H4	1.0906	2.0921	3.5596		1.8739
H5	1.0906	2.0921	3.5596	1.8739

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.782
C2	C1	H5	120.782		H4	C1	H5	118.436

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: PBEPBE/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	-0.307
2	C	0.032
3	S	-0.006
4	H	0.140
5	H	0.140

	x	y	z	Total
	0.000	0.000	-1.020	1.020
CHELPG
AIM
ESP

<r²>	67.210
(<r²>)^1/2	8.198

All results from a given calculation for CH2CS (Thioketene)

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

States and conformations

All results from a given calculation for CH₂CS (Thioketene)