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	hartrees
Energy at 0K	-475.567099
Energy at 298.15K
HF Energy	-475.567099
Nuclear repulsion energy	78.735050

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	3095	3053	19.34	195.12	0.12	0.22
2	A₁	1785	1760	365.49	11.48	0.16	0.28
3	A₁	1345	1326	1.99	17.11	0.54	0.70
4	A₁	846	835	10.78	32.97	0.22	0.36
5	B₁	659	650	80.49	2.40	0.75	0.86
6	B₁	411	406	5.70	0.21	0.75	0.86
7	B₂	3173	3130	2.39	100.44	0.75	0.86
8	B₂	908	896	0.07	0.13	0.75	0.86
9	B₂	352	347	2.71	0.08	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.756
C2	0.000	-0.445
S3	0.000	1.115
H4	0.934	-2.312
H5	-0.934	-2.312

	C1	C2	S3	H4	H5
C1		1.3116	2.8710	1.0865	1.0865
C2	1.3116		1.5593	2.0877	2.0877
S3	2.8710	1.5593		3.5516	3.5516
H4	1.0865	2.0877	3.5516		1.8674
H5	1.0865	2.0877	3.5516	1.8674

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.760
C2	C1	H5	120.760		H4	C1	H5	118.480

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B97D3/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	-0.170
2	C	0.064
3	S	-0.108
4	H	0.107
5	H	0.107

	x	y	z	Total
	0.000	0.000	-0.994	0.994
CHELPG
AIM
ESP

<r²>	67.000
(<r²>)^1/2	8.185

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CS (Thioketene)