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	hartrees
Energy at 0K	-475.450401
Energy at 298.15K
HF Energy	-475.450401
Nuclear repulsion energy	77.549962

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	3198	3198	26.66	176.09	0.12	0.22
2	A₁	1867	1867	341.45	5.94	0.22	0.36
3	A₁	1428	1428	2.85	23.07	0.55	0.71
4	A₁	818	818	23.06	28.47	0.29	0.45
5	B₁	854	854	124.39	1.10	0.75	0.86
6	B₁	392	392	2.62	1.86	0.75	0.86
7	B₂	3289	3289	2.93	110.23	0.75	0.86
8	B₂	983	983	0.69	1.99	0.75	0.86
9	B₂	337	337	2.14	0.69	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.777
C2	0.000	-0.471
S3	0.000	1.135
H4	0.930	-2.335
H5	-0.930	-2.335

	C1	C2	S3	H4	H5
C1		1.3061	2.9126	1.0848	1.0848
C2	1.3061		1.6064	2.0832	2.0832
S3	2.9126	1.6064		3.5929	3.5929
H4	1.0848	2.0832	3.5929		1.8609
H5	1.0848	2.0832	3.5929	1.8609

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.940
C2	C1	H5	120.940		H4	C1	H5	118.120

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: wB97X-D/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	-0.483
2	C	-0.101
3	S	0.143
4	H	0.220
5	H	0.220

	x	y	z	Total
	0.000	0.000	-1.957	1.957
CHELPG
AIM
ESP

<r²>	68.576
(<r²>)^1/2	8.281

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for CH₂CS (Thioketene)