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	hartrees
Energy at 0K	-475.534229
Energy at 298.15K
HF Energy	-475.534229
Nuclear repulsion energy	77.961941

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	3097	3097	19.19	216.31	0.11	0.19
2	A₁	1782	1782	374.13	15.07	0.25	0.40
3	A₁	1328	1328	1.93	17.87	0.56	0.71
4	A₁	838	838	11.45	41.95	0.13	0.23
5	B₁	676	676	77.94	4.19	0.75	0.86
6	B₁	387	387	6.27	0.30	0.75	0.86
7	B₂	3186	3186	1.83	106.26	0.75	0.86
8	B₂	892	892	0.33	0.12	0.75	0.86
9	B₂	337	337	2.74	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.774
C2	0.000	-0.452
S3	0.000	1.126
H4	0.941	-2.331
H5	-0.941	-2.331

	C1	C2	S3	H4	H5
C1		1.3213	2.8996	1.0935	1.0935
C2	1.3213		1.5782	2.1014	2.1014
S3	2.8996	1.5782		3.5830	3.5830
H4	1.0935	2.1014	3.5830		1.8812
H5	1.0935	2.1014	3.5830	1.8812

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.667
C2	C1	H5	120.667		H4	C1	H5	118.666

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B97D3/daug-cc-pVDZ

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	1.023
2	C	0.523
3	S	-0.434
4	H	-0.556
5	H	-0.556

	x	y	z	Total
	0.000	0.000	-1.113	1.113
CHELPG
AIM
ESP

<r²>	68.183
(<r²>)^1/2	8.257

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)