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	hartrees
Energy at 0K	-86.697965
Energy at 298.15K
HF Energy	-86.697965
Nuclear repulsion energy	44.094970

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	3339	3004	18.40	168.34	0.12	0.21
2	A₁	1921	1728	443.58	34.55	0.20	0.33
3	A₁	1528	1375	0.08	20.03	0.52	0.68
4	A₁	837	753	45.06	32.03	0.39	0.56
5	B₁	1016	914	131.29	7.84	0.75	0.86
6	B₁	441	397	11.58	0.17	0.75	0.86
7	B₂	3445	3100	0.06	99.31	0.75	0.86
8	B₂	1061	955	0.00	2.26	0.75	0.86
9	B₂	400	360	4.12	3.36	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.774
C2	0.000	-0.470
S3	0.000	1.132
H4	0.923	-2.323
H5	-0.923	-2.323

	C1	C2	S3	H4	H5
C1		1.3046	2.9060	1.0741	1.0741
C2	1.3046		1.6014	2.0707	2.0707
S3	2.9060	1.6014		3.5761	3.5761
H4	1.0741	2.0707	3.5761		1.8465
H5	1.0741	2.0707	3.5761	1.8465

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.728
C2	C1	H5	120.728		H4	C1	H5	118.545

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: HF/LANL2DZ

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	-0.431
2	C	-0.196
3	S	0.131
4	H	0.248
5	H	0.248

	x	y	z	Total
	0.000	0.000	-2.296	2.296
CHELPG
AIM
ESP

<r²>	55.562
(<r²>)^1/2	7.454

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)