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	hartrees
Energy at 0K	-475.515185
Energy at 298.15K
HF Energy	-475.515185
Nuclear repulsion energy	77.173606

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	3159	3037	23.18	171.30	0.12	0.22
2	A₁	1809	1739	327.32	7.66	0.13	0.23
3	A₁	1395	1341	7.64	16.61	0.55	0.71
4	A₁	805	774	16.22	28.88	0.36	0.53
5	B₁	815	783	141.37	4.43	0.75	0.86
6	B₁	402	386	9.70	0.17	0.75	0.86
7	B₂	3257	3131	0.19	98.33	0.75	0.86
8	B₂	954	917	0.68	0.90	0.75	0.86
9	B₂	355	341	6.03	0.99	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.790
C2	0.000	-0.467
S3	0.000	1.140
H4	0.933	-2.350
H5	-0.933	-2.350

	C1	C2	S3	H4	H5
C1		1.3228	2.9302	1.0881	1.0881
C2	1.3228		1.6074	2.1010	2.1010
S3	2.9302	1.6074		3.6123	3.6123
H4	1.0881	2.1010	3.6123		1.8664
H5	1.0881	2.1010	3.6123	1.8664

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.948
C2	C1	H5	120.948		H4	C1	H5	118.104

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B3LYP/SDD

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	-0.494
2	C	-0.225
3	S	0.227
4	H	0.246
5	H	0.246

	x	y	z	Total
	0.000	0.000	-1.484	1.484
CHELPG
AIM
ESP

<r²>	69.276
(<r²>)^1/2	8.323

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for CH₂CS (Thioketene)