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	hartrees
Energy at 0K	-475.289970
Energy at 298.15K
HF Energy	-475.289970
Nuclear repulsion energy	77.873408

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	3085	3067	29.75	194.76	0.12	0.22
2	A₁	1807	1797	325.06	4.39	0.08	0.16
3	A₁	1291	1283	4.26	18.56	0.56	0.72
4	A₁	844	839	10.34	29.76	0.28	0.44
5	B₁	623	619	81.24	0.32	0.75	0.86
6	B₁	406	404	2.06	0.70	0.75	0.86
7	B₂	3178	3160	6.77	118.39	0.75	0.86
8	B₂	873	868	0.25	0.43	0.75	0.86
9	B₂	345	343	2.27	0.41	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.774
C2	0.000	-0.453
S3	0.000	1.127
H4	0.948	-2.333
H5	-0.948	-2.333

	C1	C2	S3	H4	H5
C1		1.3216	2.9011	1.1003	1.1003
C2	1.3216		1.5795	2.1058	2.1058
S3	2.9011	1.5795		3.5875	3.5875
H4	1.1003	2.1058	3.5875		1.8954
H5	1.1003	2.1058	3.5875	1.8954

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.531
C2	C1	H5	120.531		H4	C1	H5	118.937

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.109
2	C	0.009
3	S	-0.065
4	H	0.083
5	H	0.083

	x	y	z	Total
	0.000	0.000	-1.056	1.056
CHELPG
AIM
ESP

<r²>	67.974
(<r²>)^1/2	8.245

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)