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	hartrees
Energy at 0K	-475.505385
Energy at 298.15K
HF Energy	-475.505385
Nuclear repulsion energy	78.241809

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	3116	3116	18.35	183.07	0.12	0.21
2	A₁	1804	1804	320.45	3.18	0.21	0.35
3	A₁	1352	1352	1.34	20.47	0.56	0.71
4	A₁	842	842	13.31	29.33	0.28	0.44
5	B₁	648	648	86.61	0.24	0.75	0.86
6	B₁	408	408	1.18	1.63	0.75	0.86
7	B₂	3198	3198	1.84	114.36	0.75	0.86
8	B₂	910	910	0.17	0.51	0.75	0.86
9	B₂	348	348	1.67	0.26	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.767
C2	0.000	-0.451
S3	0.000	1.122
H4	0.937	-2.323
H5	-0.937	-2.323

	C1	C2	S3	H4	H5
C1		1.3166	2.8893	1.0894	1.0894
C2	1.3166		1.5727	2.0938	2.0938
S3	2.8893	1.5727		3.5703	3.5703
H4	1.0894	2.0938	3.5703		1.8737
H5	1.0894	2.0938	3.5703	1.8737

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.684
C2	C1	H5	120.684		H4	C1	H5	118.631

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B97D3/6-31G**

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	-0.369
2	C	0.088
3	S	-0.039
4	H	0.160
5	H	0.160

	x	y	z	Total
	0.000	0.000	-1.307	1.307
CHELPG
AIM
ESP

<r²>	67.410
(<r²>)^1/2	8.210

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B97D3/6-31G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)