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	hartrees
Energy at 0K	-475.460631
Energy at 298.15K
HF Energy	-475.238105
Nuclear repulsion energy	78.954653

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	3167	3167	26.79	186.88	0.11	0.19
2	A₁	1811	1811	402.19	23.01	0.22	0.36
3	A₁	1388	1388	0.76	16.71	0.57	0.72
4	A₁	860	860	10.69	38.60	0.15	0.27
5	B₁	712	712	79.59	6.65	0.75	0.86
6	B₁	427	427	7.46	0.07	0.75	0.86
7	B₂	3253	3253	4.40	92.05	0.75	0.86
8	B₂	937	937	0.32	0.07	0.75	0.86
9	B₂	364	364	2.43	0.03	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.753
C2	0.000	-0.445
S3	0.000	1.112
H4	0.930	-2.301
H5	-0.930	-2.301

	C1	C2	S3	H4	H5
C1		1.3078	2.8641	1.0800	1.0800
C2	1.3078		1.5563	2.0766	2.0766
S3	2.8641	1.5563		3.5374	3.5374
H4	1.0800	2.0766	3.5374		1.8602
H5	1.0800	2.0766	3.5374	1.8602

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.543
C2	C1	H5	120.543		H4	C1	H5	118.914

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CS (Thioketene)