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	hartrees
Energy at 0K	-473.047181
Energy at 298.15K
HF Energy	-473.047181
Nuclear repulsion energy	78.900737

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	3051	33.26	156.59	0.12	0.22
2	A₁	1883	1807	343.23	4.68	0.20	0.33
3	A₁	1432	1375	5.35	21.56	0.56	0.72
4	A₁	878	843	16.30	26.07	0.31	0.48
5	B₁	800	768	129.49	1.01	0.75	0.86
6	B₁	440	423	5.15	2.19	0.75	0.86
7	B₂	3256	3126	5.30	104.38	0.75	0.86
8	B₂	984	945	1.70	1.26	0.75	0.86
9	B₂	373	358	3.43	0.35	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.750
C2	0.000	-0.446
S3	0.000	1.112
H4	0.931	-2.310
H5	-0.931	-2.310

	C1	C2	S3	H4	H5
C1		1.3045	2.8629	1.0860	1.0860
C2	1.3045		1.5584	2.0835	2.0835
S3	2.8629	1.5584		3.5468	3.5468
H4	1.0860	2.0835	3.5468		1.8614
H5	1.0860	2.0835	3.5468	1.8614

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	121.017
C2	C1	H5	121.017		H4	C1	H5	117.967

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: HSEh1PBE/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	-0.577
2	C	-0.068
3	S	0.109
4	H	0.268
5	H	0.268

	x	y	z	Total
	0.000	0.000	-1.338	1.338
CHELPG
AIM
ESP

<r²>	66.712
(<r²>)^1/2	8.168

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for CH₂CS (Thioketene)