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	hartrees
Energy at 0K	-475.611283
Energy at 298.15K
HF Energy	-475.611283
Nuclear repulsion energy	79.317610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3171	28.88
2	A₁	1848	1848	438.38
3	A₁	1371	1371	0.82
4	A₁	878	878	14.79
5	B₁	722	722	76.89
6	B₁	433	433	7.89
7	B₂	3255	3255	4.62
8	B₂	924	924	0.33
9	B₂	366	366	2.62

Atom	y (Å)	z (Å)
C1	0.000	-1.743
C2	0.000	-0.443
S3	0.000	1.106
H4	0.930	-2.292
H5	-0.930	-2.292

	C1	C2	S3	H4	H5
C1		1.3008	2.8494	1.0798	1.0798
C2	1.3008		1.5487	2.0698	2.0698
S3	2.8494	1.5487		3.5227	3.5227
H4	1.0798	2.0698	3.5227		1.8605
H5	1.0798	2.0698	3.5227	1.8605

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.514
C2	C1	H5	120.514		H4	C1	H5	118.972

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B1B95/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	-0.883
2	C	0.220
3	S	-0.142
4	H	0.403
5	H	0.403

	x	y	z	Total
	0.000	0.000	-1.070	1.070
CHELPG
AIM
ESP

<r²>	66.247
(<r²>)^1/2	8.139

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B1B95/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₂CS (Thioketene)