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	hartrees
Energy at 0K	-475.359753
Energy at 298.15K
HF Energy	-475.359753
Nuclear repulsion energy	79.175598

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	3165	3165	29.88	182.94	0.12	0.21
2	A₁	1849	1849	425.80	16.88	0.19	0.32
3	A₁	1367	1367	1.34	15.58	0.54	0.71
4	A₁	878	878	14.67	33.20	0.22	0.36
5	B₁	717	717	83.85	2.89	0.75	0.86
6	B₁	433	433	6.93	0.21	0.75	0.86
7	B₂	3251	3251	5.87	91.88	0.75	0.86
8	B₂	924	924	0.07	0.18	0.75	0.86
9	B₂	366	366	2.61	0.11	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	0.933	-2.296
H5	-0.933	-2.296

	C1	C2	S3	H4	H5
C1		1.3033	2.8542	1.0830	1.0830
C2	1.3033		1.5509	2.0749	2.0749
S3	2.8542	1.5509		3.5298	3.5298
H4	1.0830	2.0749	3.5298		1.8659
H5	1.0830	2.0749	3.5298	1.8659

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.526
C2	C1	H5	120.526		H4	C1	H5	118.948

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: PBE1PBE/Def2TZVPP

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	-0.178
2	C	0.028
3	S	-0.087
4	H	0.118
5	H	0.118

	x	y	z	Total
	0.000	0.000	-1.069	1.069
CHELPG
AIM
ESP

<r²>	66.397
(<r²>)^1/2	8.148

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CS (Thioketene)