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	hartrees
Energy at 0K	-475.501884
Energy at 298.15K
HF Energy	-475.501884
Nuclear repulsion energy	78.777016

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	3194	3194	25.49	165.30	0.12	0.21
2	A₁	1875	1875	399.45	8.93	0.25	0.40
3	A₁	1394	1394	0.21	18.76	0.56	0.72
4	A₁	875	875	21.23	29.67	0.28	0.44
5	B₁	750	750	94.24	0.73	0.75	0.86
6	B₁	430	430	1.74	1.85	0.75	0.86
7	B₂	3286	3286	4.10	104.13	0.75	0.86
8	B₂	946	946	0.14	0.75	0.75	0.86
9	B₂	362	362	1.25	0.42	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.755
C2	0.000	-0.449
S3	0.000	1.114
H4	0.935	-2.303
H5	-0.935	-2.303

	C1	C2	S3	H4	H5
C1		1.3061	2.8688	1.0844	1.0844
C2	1.3061		1.5627	2.0772	2.0772
S3	2.8688	1.5627		3.5431	3.5431
H4	1.0844	2.0772	3.5431		1.8707
H5	1.0844	2.0772	3.5431	1.8707

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.390
C2	C1	H5	120.390		H4	C1	H5	119.219

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: wB97X-D/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	-0.414
2	C	0.101
3	S	-0.050
4	H	0.182
5	H	0.182

	x	y	z	Total
	0.000	0.000	-1.451	1.451
CHELPG
AIM
ESP

<r²>	66.728
(<r²>)^1/2	8.169

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: wB97X-D/6-31G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)