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	hartrees
Energy at 0K	-475.469971
Energy at 298.15K
HF Energy	-475.469971
Nuclear repulsion energy	78.634762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3181	3044	23.70
2	A₁	1857	1777	361.39
3	A₁	1391	1331	0.95
4	A₁	869	831	17.16
5	B₁	708	678	97.79
6	B₁	427	408	1.81
7	B₂	3263	3122	3.73
8	B₂	941	900	0.33
9	B₂	362	346	1.70

Atom	y (Å)	z (Å)
C1	0.000	-1.758
C2	0.000	-0.448
S3	0.000	1.116
H4	0.934	-2.313
H5	-0.934	-2.313

	C1	C2	S3	H4	H5
C1		1.3092	2.8738	1.0867	1.0867
C2	1.3092		1.5646	2.0852	2.0852
S3	2.8738	1.5646		3.5538	3.5538
H4	1.0867	2.0852	3.5538		1.8685
H5	1.0867	2.0852	3.5538	1.8685

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.714
C2	C1	H5	120.714		H4	C1	H5	118.572

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B3PW91/6-31G*

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	-0.520
2	C	0.103
3	S	-0.025
4	H	0.221
5	H	0.221

	x	y	z	Total
	0.000	0.000	-1.369	1.369
CHELPG
AIM
ESP

<r²>	66.915
(<r²>)^1/2	8.180

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₂CS (Thioketene)