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	hartrees
Energy at 0K	-473.023132
Energy at 298.15K
HF Energy	-473.023132
Nuclear repulsion energy	78.887765

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	3178	3052	33.67	156.80	0.12	0.22
2	A₁	1882	1808	344.97	4.84	0.20	0.34
3	A₁	1431	1374	5.23	21.53	0.56	0.72
4	A₁	879	844	16.46	26.08	0.31	0.48
5	B₁	802	770	130.57	1.04	0.75	0.86
6	B₁	439	422	5.11	2.21	0.75	0.86
7	B₂	3257	3128	5.45	104.16	0.75	0.86
8	B₂	984	945	1.66	1.27	0.75	0.86
9	B₂	372	358	3.46	0.35	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.751
C2	0.000	-0.446
S3	0.000	1.113
H4	0.931	-2.310
H5	-0.931	-2.310

	C1	C2	S3	H4	H5
C1		1.3051	2.8635	1.0863	1.0863
C2	1.3051		1.5584	2.0838	2.0838
S3	2.8635	1.5584		3.5470	3.5470
H4	1.0863	2.0838	3.5470		1.8627
H5	1.0863	2.0838	3.5470	1.8627

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.974
C2	C1	H5	120.974		H4	C1	H5	118.051

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: PBE1PBE/3-21G

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	-0.581
2	C	-0.071
3	S	0.111
4	H	0.270
5	H	0.270

	x	y	z	Total
	0.000	0.000	-1.344	1.344
CHELPG
AIM
ESP

<r²>	66.735
(<r²>)^1/2	8.169

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for CH₂CS (Thioketene)