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	hartrees
Energy at 0K	-475.357149
Energy at 298.15K
HF Energy	-475.357149
Nuclear repulsion energy	79.173885

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	3162	3162	31.38	186.19	0.11	0.19
2	A₁	1846	1846	439.56	24.15	0.23	0.38
3	A₁	1365	1365	1.39	16.29	0.58	0.73
4	A₁	878	878	14.78	37.67	0.15	0.26
5	B₁	718	718	81.23	5.58	0.75	0.86
6	B₁	432	432	7.97	0.11	0.75	0.86
7	B₂	3246	3246	5.96	91.41	0.75	0.86
8	B₂	920	920	0.18	0.11	0.75	0.86
9	B₂	365	365	2.54	0.04	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.746
C2	0.000	-0.443
S3	0.000	1.108
H4	0.932	-2.297
H5	-0.932	-2.297

	C1	C2	S3	H4	H5
C1		1.3027	2.8541	1.0829	1.0829
C2	1.3027		1.5514	2.0749	2.0749
S3	2.8541	1.5514		3.5303	3.5303
H4	1.0829	2.0749	3.5303		1.8647
H5	1.0829	2.0749	3.5303	1.8647

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.574
C2	C1	H5	120.574		H4	C1	H5	118.852

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	-0.295
2	C	0.188
3	S	-0.212
4	H	0.160
5	H	0.160

	x	y	z	Total
	0.000	0.000	-1.107	1.107
CHELPG
AIM
ESP

<r²>	66.492
(<r²>)^1/2	8.154

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CS (Thioketene)