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	hartrees
Energy at 0K	-475.328711
Energy at 298.15K
HF Energy	-475.328711
Nuclear repulsion energy	78.575913

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	3081	3044	26.59	199.90	0.12	0.22
2	A₁	1788	1767	360.62	9.85	0.16	0.27
3	A₁	1321	1305	3.60	17.45	0.53	0.70
4	A₁	847	837	9.97	32.94	0.22	0.36
5	B₁	653	645	81.95	1.84	0.75	0.86
6	B₁	413	408	6.31	0.23	0.75	0.86
7	B₂	3160	3122	4.89	100.93	0.75	0.86
8	B₂	891	880	0.02	0.13	0.75	0.86
9	B₂	352	348	3.16	0.06	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.759
C2	0.000	-0.446
S3	0.000	1.117
H4	0.937	-2.317
H5	-0.937	-2.317

	C1	C2	S3	H4	H5
C1		1.3130	2.8758	1.0906	1.0906
C2	1.3130		1.5628	2.0927	2.0927
S3	2.8758	1.5628		3.5596	3.5596
H4	1.0906	2.0927	3.5596		1.8737
H5	1.0906	2.0927	3.5596	1.8737

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.792
C2	C1	H5	120.792		H4	C1	H5	118.417

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: PBEPBE/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	-0.176
2	C	0.031
3	S	-0.091
4	H	0.118
5	H	0.118

	x	y	z	Total
	0.000	0.000	-0.977	0.977
CHELPG
AIM
ESP

<r²>	67.249
(<r²>)^1/2	8.201

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CS (Thioketene)