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	hartrees
Energy at 0K	-22.587276
Energy at 298.15K
HF Energy	-22.587276
Nuclear repulsion energy	26.517494

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	3155	3046	11.96	164.30	0.19	0.32
2	A₁	1818	1756	340.36	17.82	0.16	0.27
3	A₁	1362	1316	0.07	14.70	0.57	0.73
4	A₁	839	810	18.05	28.92	0.42	0.59
5	B₁	666	644	133.68	8.32	0.75	0.86
6	B₁	413	399	1.19	2.13	0.75	0.86
7	B₂	3239	3128	0.28	94.73	0.75	0.86
8	B₂	908	877	0.38	0.95	0.75	0.86
9	B₂	345	333	1.87	0.37	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.798
C2	0.000	-0.449
S3	0.000	1.136
H4	0.948	-2.347
H5	-0.948	-2.347

	C1	C2	S3	H4	H5
C1		1.3490	2.9338	1.0954	1.0954
C2	1.3490		1.5849	2.1214	2.1214
S3	2.9338	1.5849		3.6094	3.6094
H4	1.0954	2.1214	3.6094		1.8960
H5	1.0954	2.1214	3.6094	1.8960

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.070
C2	C1	H5	120.070		H4	C1	H5	119.859

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B3LYP/CEP-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	-0.088
2	C	0.023
3	S	-0.394
4	H	0.229
5	H	0.229

	x	y	z	Total
	0.000	0.000	-1.214	1.214
CHELPG
AIM
ESP

<r²>	48.815
(<r²>)^1/2	6.987

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₂CS (Thioketene)