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	hartrees
Energy at 0K	-475.325317
Energy at 298.15K
HF Energy	-475.325317
Nuclear repulsion energy	78.752769

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	3045	29.38	172.09	0.12	0.21
2	A₁	1871	1785	374.11	5.97	0.24	0.39
3	A₁	1378	1315	0.91	18.88	0.56	0.72
4	A₁	875	835	17.90	29.62	0.28	0.43
5	B₁	718	685	93.70	0.57	0.75	0.86
6	B₁	430	411	2.06	1.68	0.75	0.86
7	B₂	3279	3129	5.47	105.85	0.75	0.86
8	B₂	929	887	0.24	0.63	0.75	0.86
9	B₂	362	345	1.66	0.35	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.755
C2	0.000	-0.448
S3	0.000	1.114
H4	0.935	-2.307
H5	-0.935	-2.307

	C1	C2	S3	H4	H5
C1		1.3071	2.8695	1.0853	1.0853
C2	1.3071		1.5625	2.0806	2.0806
S3	2.8695	1.5625		3.5467	3.5467
H4	1.0853	2.0806	3.5467		1.8690
H5	1.0853	2.0806	3.5467	1.8690

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.561
C2	C1	H5	120.561		H4	C1	H5	118.879

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: HSEh1PBE/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	-0.415
2	C	0.075
3	S	-0.024
4	H	0.182
5	H	0.182

	x	y	z	Total
	0.000	0.000	-1.383	1.383
CHELPG
AIM
ESP

<r²>	66.778
(<r²>)^1/2	8.172

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)