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	hartrees
Energy at 0K	-475.620447
Energy at 298.15K
HF Energy	-475.620447
Nuclear repulsion energy	78.882757

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	3141	3036	24.14	187.50	0.13	0.23
2	A₁	1820	1759	399.78	11.41	0.18	0.31
3	A₁	1379	1333	0.81	17.33	0.56	0.72
4	A₁	858	830	14.51	31.77	0.24	0.39
5	B₁	720	696	81.48	1.95	0.75	0.86
6	B₁	424	410	5.41	0.31	0.75	0.86
7	B₂	3219	3112	3.26	101.52	0.75	0.86
8	B₂	933	902	0.03	0.37	0.75	0.86
9	B₂	364	352	2.19	0.29	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.752
C2	0.000	-0.448
S3	0.000	1.113
H4	0.930	-2.304
H5	-0.930	-2.304

	C1	C2	S3	H4	H5
C1		1.3038	2.8647	1.0819	1.0819
C2	1.3038		1.5610	2.0763	2.0763
S3	2.8647	1.5610		3.5416	3.5416
H4	1.0819	2.0763	3.5416		1.8604
H5	1.0819	2.0763	3.5416	1.8604

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.711
C2	C1	H5	120.711		H4	C1	H5	118.579

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B3LYP/cc-pVTZ

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	-0.331
2	C	0.054
3	S	-0.016
4	H	0.147
5	H	0.147

	x	y	z	Total
	0.000	0.000	-1.114	1.114
CHELPG
AIM
ESP

<r²>	66.876
(<r²>)^1/2	8.178

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)