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	hartrees
Energy at 0K	-474.808164
Energy at 298.15K
HF Energy	-474.385783
Nuclear repulsion energy	77.903390

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	3190	3190	27.66	196.05	0.09	0.17
2	A₁	1807	1807	354.31	11.82	0.18	0.31
3	A₁	1374	1374	1.03	12.55	0.59	0.75
4	A₁	861	861	3.62	40.40	0.13	0.24
5	B₁	673	673	81.51	5.00	0.75	0.86
6	B₁	388	388	5.39	0.08	0.75	0.86
7	B₂	3296	3296	3.77	89.70	0.75	0.86
8	B₂	913	913	0.90	0.07	0.75	0.86
9	B₂	334	334	2.73	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.779
C2	0.000	-0.449
S3	0.000	1.126
H4	0.943	-2.327
H5	-0.943	-2.327

	C1	C2	S3	H4	H5
C1		1.3307	2.9058	1.0908	1.0908
C2	1.3307		1.5751	2.1020	2.1020
S3	2.9058	1.5751		3.5802	3.5802
H4	1.0908	2.1020	3.5802		1.8865
H5	1.0908	2.1020	3.5802	1.8865

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.148
C2	C1	H5	120.148		H4	C1	H5	119.703

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: MP2=FULL/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)