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	hartrees
Energy at 0K	-475.305002
Energy at 298.15K
HF Energy	-475.177580
Nuclear repulsion energy	78.471960

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	3203	3040	22.44	167.61	0.12	0.22
2	A₁	1840	1747	325.45	3.78	0.22	0.36
3	A₁	1419	1347	0.44	19.41	0.55	0.71
4	A₁	858	815	13.26	29.56	0.28	0.44
5	B₁	714	677	91.69	0.57	0.75	0.86
6	B₁	417	396	1.31	1.60	0.75	0.86
7	B₂	3286	3119	2.57	107.03	0.75	0.86
8	B₂	963	914	0.10	0.58	0.75	0.86
9	B₂	361	342	1.45	0.33	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.762
C2	0.000	-0.450
S3	0.000	1.119
H4	0.932	-2.316
H5	-0.932	-2.316

	C1	C2	S3	H4	H5
C1		1.3128	2.8813	1.0843	1.0843
C2	1.3128		1.5685	2.0862	2.0862
S3	2.8813	1.5685		3.5591	3.5591
H4	1.0843	2.0862	3.5591		1.8649
H5	1.0843	2.0862	3.5591	1.8649

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.689
C2	C1	H5	120.689		H4	C1	H5	118.623

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B2PLYP/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	-0.477
2	C	0.096
3	S	-0.026
4	H	0.204
5	H	0.204

	x	y	z	Total
	0.000	0.000	-1.256	1.256
CHELPG
AIM
ESP

<r²>	67.316
(<r²>)^1/2	8.205

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₂CS (Thioketene)