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	hartrees
Energy at 0K	-475.585137
Energy at 298.15K
HF Energy	-475.585137
Nuclear repulsion energy	78.223818

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	3147	3054	25.88	203.29	0.10	0.19
2	A₁	1816	1762	416.83	20.73	0.22	0.36
3	A₁	1358	1318	0.87	18.02	0.56	0.72
4	A₁	854	829	15.32	39.87	0.15	0.26
5	B₁	728	707	78.08	4.60	0.75	0.86
6	B₁	401	389	6.73	0.17	0.75	0.86
7	B₂	3236	3140	3.88	99.75	0.75	0.86
8	B₂	916	888	0.37	0.24	0.75	0.86
9	B₂	352	341	2.43	0.05	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.767
C2	0.000	-0.452
S3	0.000	1.122
H4	0.938	-2.322
H5	-0.938	-2.322

	C1	C2	S3	H4	H5
C1		1.3150	2.8892	1.0904	1.0904
C2	1.3150		1.5742	2.0926	2.0926
S3	2.8892	1.5742		3.5702	3.5702
H4	1.0904	2.0926	3.5702		1.8768
H5	1.0904	2.0926	3.5702	1.8768

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.622
C2	C1	H5	120.622		H4	C1	H5	118.756

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.846
2	C	-0.111
3	S	0.008
4	H	-0.372
5	H	-0.372

	x	y	z	Total
	0.000	0.000	-1.167	1.167
CHELPG
AIM
ESP

<r²>	67.943
(<r²>)^1/2	8.243

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)