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	hartrees
Energy at 0K	-473.228716
Energy at 298.15K
HF Energy	-473.228716
Nuclear repulsion energy	78.088064

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	3075	3055	22.32	169.21	0.12	0.22
2	A₁	1791	1780	285.96	2.04	0.15	0.26
3	A₁	1401	1392	5.55	25.20	0.56	0.72
4	A₁	831	825	11.37	25.45	0.32	0.48
5	B₁	719	714	109.57	0.32	0.75	0.86
6	B₁	416	413	3.36	2.05	0.75	0.86
7	B₂	3141	3121	1.78	113.68	0.75	0.86
8	B₂	952	946	1.17	1.01	0.75	0.86
9	B₂	359	357	2.90	0.26	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.768
C2	0.000	-0.452
S3	0.000	1.125
H4	0.935	-2.335
H5	-0.935	-2.335

	C1	C2	S3	H4	H5
C1		1.3163	2.8930	1.0933	1.0933
C2	1.3163		1.5767	2.1025	2.1025
S3	2.8930	1.5767		3.5840	3.5840
H4	1.0933	2.1025	3.5840		1.8697
H5	1.0933	2.1025	3.5840	1.8697

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	121.236
C2	C1	H5	121.236		H4	C1	H5	117.529

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: BLYP/3-21G*

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	-0.498
2	C	-0.041
3	S	0.090
4	H	0.224
5	H	0.224

	x	y	z	Total
	0.000	0.000	-1.260	1.260
CHELPG
AIM
ESP

<r²>	67.812
(<r²>)^1/2	8.235

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for CH₂CS (Thioketene)