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	hartrees
Energy at 0K	-475.315653
Energy at 298.15K
HF Energy	-475.315653
Nuclear repulsion energy	78.294283

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	3081	3046	28.23	198.69	0.14	0.24
2	A₁	1792	1771	362.28	9.68	0.10	0.18
3	A₁	1322	1307	4.20	17.06	0.57	0.72
4	A₁	841	831	11.18	31.66	0.26	0.42
5	B₁	661	653	97.39	1.33	0.75	0.86
6	B₁	409	405	7.47	0.15	0.75	0.86
7	B₂	3160	3124	5.94	103.39	0.75	0.86
8	B₂	893	882	0.07	0.39	0.75	0.86
9	B₂	347	343	4.24	0.17	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.764
C2	0.000	-0.452
S3	0.000	1.121
H4	0.938	-2.323
H5	-0.938	-2.323

	C1	C2	S3	H4	H5
C1		1.3124	2.8854	1.0917	1.0917
C2	1.3124		1.5730	2.0932	2.0932
S3	2.8854	1.5730		3.5697	3.5697
H4	1.0917	2.0932	3.5697		1.8756
H5	1.0917	2.0932	3.5697	1.8756

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.794
C2	C1	H5	120.794		H4	C1	H5	118.413

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.274
2	C	-0.024
3	S	-0.029
4	H	0.163
5	H	0.163

	x	y	z	Total
	0.000	0.000	-1.062	1.062
CHELPG
AIM
ESP

<r²>	67.645
(<r²>)^1/2	8.225

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for CH₂CS (Thioketene)