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	hartrees
Energy at 0K	-474.381667
Energy at 298.15K
HF Energy	-474.381667
Nuclear repulsion energy	78.940608

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	3315	3010	23.82	155.61	0.12	0.21
2	A₁	1948	1769	530.75	34.42	0.21	0.35
3	A₁	1476	1340	2.65	17.82	0.52	0.68
4	A₁	907	823	41.19	33.87	0.29	0.45
5	B₁	858	779	88.06	4.19	0.75	0.86
6	B₁	457	415	2.53	1.40	0.75	0.86
7	B₂	3417	3103	3.92	101.23	0.75	0.86
8	B₂	1011	918	0.01	0.99	0.75	0.86
9	B₂	392	356	0.62	1.14	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.751
C2	0.000	-0.450
S3	0.000	1.112
H4	0.937	-2.292
H5	-0.937	-2.292

	C1	C2	S3	H4	H5
C1		1.3010	2.8627	1.0817	1.0817
C2	1.3010		1.5617	2.0665	2.0665
S3	2.8627	1.5617		3.5302	3.5302
H4	1.0817	2.0665	3.5302		1.8733
H5	1.0817	2.0665	3.5302	1.8733

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.012
C2	C1	H5	120.012		H4	C1	H5	119.977

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: HF/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	-0.083
2	C	-0.032
3	S	-0.086
4	H	0.101
5	H	0.101

	x	y	z	Total
	0.000	0.000	-1.576	1.576
CHELPG
AIM
ESP

<r²>	66.834
(<r²>)^1/2	8.175

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)