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	hartrees
Energy at 0K	-475.308500
Energy at 298.15K
HF Energy	-475.308500
Nuclear repulsion energy	78.277000

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	3077	3045	21.37	189.85	0.15	0.26
2	A₁	1798	1780	360.26	6.02	0.06	0.12
3	A₁	1330	1317	3.71	16.81	0.55	0.71
4	A₁	842	834	12.31	30.52	0.29	0.45
5	B₁	632	625	96.96	0.97	0.75	0.86
6	B₁	402	397	4.51	0.53	0.75	0.86
7	B₂	3154	3121	2.54	113.49	0.75	0.86
8	B₂	902	893	0.25	0.83	0.75	0.86
9	B₂	348	344	3.92	0.36	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.764
C2	0.000	-0.451
S3	0.000	1.121
H4	0.938	-2.326
H5	-0.938	-2.326

	C1	C2	S3	H4	H5
C1		1.3137	2.8859	1.0930	1.0930
C2	1.3137		1.5722	2.0964	2.0964
S3	2.8859	1.5722		3.5725	3.5725
H4	1.0930	2.0964	3.5725		1.8758
H5	1.0930	2.0964	3.5725	1.8758

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.897
C2	C1	H5	120.897		H4	C1	H5	118.206

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.547
2	C	-0.039
3	S	0.078
4	H	0.254
5	H	0.254

	x	y	z	Total
	0.000	0.000	-1.156	1.156
CHELPG
AIM
ESP

<r²>	67.703
(<r²>)^1/2	8.228

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for CH₂CS (Thioketene)