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	hartrees
Energy at 0K	-21.955035
Energy at 298.15K
HF Energy	-21.955035
Nuclear repulsion energy	26.726012

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	3288	3000	21.89	171.59	0.15	0.26
2	A₁	1881	1717	449.00	40.36	0.21	0.34
3	A₁	1505	1373	0.14	25.53	0.53	0.69
4	A₁	814	743	44.48	35.95	0.25	0.40
5	B₁	994	907	125.99	6.83	0.75	0.86
6	B₁	425	388	5.06	1.57	0.75	0.86
7	B₂	3395	3098	0.71	95.81	0.75	0.86
8	B₂	1053	961	0.03	3.02	0.75	0.86
9	B₂	372	339	2.10	2.11	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.783
C2	0.000	-0.475
S3	0.000	1.138
H4	0.926	-2.330
H5	-0.926	-2.330

	C1	C2	S3	H4	H5
C1		1.3085	2.9212	1.0756	1.0756
C2	1.3085		1.6127	2.0734	2.0734
S3	2.9212	1.6127		3.5892	3.5892
H4	1.0756	2.0734	3.5892		1.8529
H5	1.0756	2.0734	3.5892	1.8529

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.533
C2	C1	H5	120.533		H4	C1	H5	118.934

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: HF/CEP-121G

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	-0.457
2	C	0.068
3	S	-0.040
4	H	0.214
5	H	0.214

	x	y	z	Total
	0.000	0.000	-2.412	2.412
CHELPG
AIM
ESP

<r²>	49.057
(<r²>)^1/2	7.004

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for CH₂CS (Thioketene)