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	hartrees
Energy at 0K	-475.598804
Energy at 298.15K
HF Energy	-475.598804
Nuclear repulsion energy	79.218446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3168	29.18
2	A₁	1845	1845	438.06
3	A₁	1373	1373	0.97
4	A₁	877	877	15.10
5	B₁	722	722	78.11
6	B₁	433	433	7.99
7	B₂	3252	3252	5.33
8	B₂	927	927	0.29
9	B₂	367	367	2.66

Atom	y (Å)	z (Å)
C1	0.000	-1.745
C2	0.000	-0.443
S3	0.000	1.108
H4	0.932	-2.295
H5	-0.932	-2.295

	C1	C2	S3	H4	H5
C1		1.3020	2.8527	1.0815	1.0815
C2	1.3020		1.5507	2.0727	2.0727
S3	2.8527	1.5507		3.5275	3.5275
H4	1.0815	2.0727	3.5275		1.8631
H5	1.0815	2.0727	3.5275	1.8631

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.537
C2	C1	H5	120.537		H4	C1	H5	118.927

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: mPW1PW91/aug-cc-pV(T+d)Z

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	-0.604
2	C	0.271
3	S	-0.238
4	H	0.285
5	H	0.285

	x	y	z	Total
	0.000	0.000	-1.105	1.105
CHELPG
AIM
ESP

<r²>	66.384
(<r²>)^1/2	8.148

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: mPW1PW91/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₂CS (Thioketene)