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	hartrees
Energy at 0K	-475.103711
Energy at 298.15K
HF Energy	-474.413937
Nuclear repulsion energy	79.029896

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	3011	31.12	179.88	0.10	0.18
2	A₁	1823	1718	368.16	16.59	0.20	0.33
3	A₁	1386	1306	1.43	12.58	0.61	0.75
4	A₁	874	824	4.20	35.52	0.15	0.26
5	B₁	676	637	81.80	6.48	0.75	0.86
6	B₁	436	411	7.23	0.00	0.75	0.86
7	B₂	3294	3106	5.90	83.69	0.75	0.86
8	B₂	932	879	0.53	0.02	0.75	0.86
9	B₂	362	341	2.68	0.01	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.754
C2	0.000	-0.441
S3	0.000	1.110
H4	0.933	-2.296
H5	-0.933	-2.296

	C1	C2	S3	H4	H5
C1		1.3127	2.8636	1.0792	1.0792
C2	1.3127		1.5508	2.0767	2.0767
S3	2.8636	1.5508		3.5316	3.5316
H4	1.0792	2.0767	3.5316		1.8658
H5	1.0792	2.0767	3.5316	1.8658

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.184
C2	C1	H5	120.184		H4	C1	H5	119.631

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CS (Thioketene)