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	hartrees
Energy at 0K	-475.207805
Energy at 298.15K
HF Energy	-475.123468
Nuclear repulsion energy	76.957247

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	3190	3190	23.28	185.41	0.12	0.22
2	A₁	1814	1814	281.01	2.11	0.16	0.27
3	A₁	1440	1440	2.54	25.37	0.54	0.70
4	A₁	787	787	13.30	29.79	0.29	0.45
5	B₁	817	817	111.02	0.67	0.75	0.86
6	B₁	365	365	2.32	1.50	0.75	0.86
7	B₂	3274	3274	1.43	117.19	0.75	0.86
8	B₂	989	989	0.29	1.59	0.75	0.86
9	B₂	327	327	2.39	0.58	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.792
C2	0.000	-0.477
S3	0.000	1.145
H4	0.929	-2.353
H5	-0.929	-2.353

	C1	C2	S3	H4	H5
C1		1.3154	2.9368	1.0854	1.0854
C2	1.3154		1.6215	2.0941	2.0941
S3	2.9368	1.6215		3.6195	3.6195
H4	1.0854	2.0941	3.6195		1.8578
H5	1.0854	2.0941	3.6195	1.8578

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	121.149
C2	C1	H5	121.149		H4	C1	H5	117.701

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	-0.436
2	C	-0.107
3	S	0.158
4	H	0.193
5	H	0.193

	x	y	z	Total
	0.000	0.000	-1.697	1.697
CHELPG
AIM
ESP

<r²>	69.657
(<r²>)^1/2	8.346

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)