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	hartrees
Energy at 0K	-475.264855
Energy at 298.15K
HF Energy	-475.264855
Nuclear repulsion energy	78.091490

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	3106	3055	24.44	179.68	0.12	0.22
2	A₁	1810	1780	315.05	2.64	0.21	0.35
3	A₁	1344	1322	2.85	20.51	0.56	0.72
4	A₁	844	830	12.57	28.87	0.28	0.44
5	B₁	642	631	94.07	0.23	0.75	0.86
6	B₁	411	404	1.29	1.58	0.75	0.86
7	B₂	3183	3131	3.82	112.00	0.75	0.86
8	B₂	907	892	0.43	0.51	0.75	0.86
9	B₂	351	345	2.05	0.23	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.769
C2	0.000	-0.451
S3	0.000	1.124
H4	0.940	-2.331
H5	-0.940	-2.331

	C1	C2	S3	H4	H5
C1		1.3181	2.8935	1.0945	1.0945
C2	1.3181		1.5754	2.1011	2.1011
S3	2.8935	1.5754		3.5802	3.5802
H4	1.0945	2.1011	3.5802		1.8794
H5	1.0945	2.1011	3.5802	1.8794

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.844
C2	C1	H5	120.844		H4	C1	H5	118.311

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.491
2	C	0.105
3	S	-0.026
4	H	0.206
5	H	0.206

	x	y	z	Total
	0.000	0.000	-1.310	1.310
CHELPG
AIM
ESP

<r²>	67.662
(<r²>)^1/2	8.226

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CH₂CS (Thioketene)