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	hartrees
Energy at 0K	-474.829493
Energy at 298.15K
HF Energy	-474.371941
Nuclear repulsion energy	78.785334

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	3219	3040	37.77	150.63	0.12	0.21
2	A₁	1849	1746	289.68	0.66	0.34	0.51
3	A₁	1389	1312	1.68	14.42	0.57	0.73
4	A₁	868	820	5.92	27.61	0.23	0.38
5	B₁	686	648	78.21	0.40	0.75	0.86
6	B₁	441	417	2.32	0.82	0.75	0.86
7	B₂	3320	3135	7.55	88.08	0.75	0.86
8	B₂	942	890	0.02	0.16	0.75	0.86
9	B₂	368	347	1.78	0.09	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.758
C2	0.000	-0.445
S3	0.000	1.114
H4	0.935	-2.302
H5	-0.935	-2.302

	C1	C2	S3	H4	H5
C1		1.3131	2.8715	1.0817	1.0817
C2	1.3131		1.5585	2.0795	2.0795
S3	2.8715	1.5585		3.5416	3.5416
H4	1.0817	2.0795	3.5416		1.8693
H5	1.0817	2.0795	3.5416	1.8693

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.225
C2	C1	H5	120.225		H4	C1	H5	119.549

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: MP2/6-31G(2df,p)

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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All results from a given calculation for CH2CS (Thioketene)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CS (Thioketene)