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	hartrees
Energy at 0K	-475.351950
Energy at 298.15K
HF Energy	-475.208893
Nuclear repulsion energy	78.065850

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	3174	3054	26.37	202.10	0.10	0.18
2	A₁	1808	1740	392.61	20.04	0.20	0.34
3	A₁	1371	1319	0.75	17.03	0.56	0.72
4	A₁	850	818	11.13	41.47	0.15	0.27
5	B₁	715	688	78.86	5.12	0.75	0.86
6	B₁	398	383	6.26	0.13	0.75	0.86
7	B₂	3269	3146	3.86	97.01	0.75	0.86
8	B₂	922	887	0.53	0.19	0.75	0.86
9	B₂	346	333	2.38	0.04	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.772
C2	0.000	-0.452
S3	0.000	1.125
H4	0.940	-2.323
H5	-0.940	-2.323

	C1	C2	S3	H4	H5
C1		1.3206	2.8971	1.0894	1.0894
C2	1.3206		1.5765	2.0942	2.0942
S3	2.8971	1.5765		3.5738	3.5738
H4	1.0894	2.0942	3.5738		1.8796
H5	1.0894	2.0942	3.5738	1.8796

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.379
C2	C1	H5	120.379		H4	C1	H5	119.241

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B2PLYP=FULLultrafine/aug-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: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)