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	hartrees
Energy at 0K	-475.477348
Energy at 298.15K
HF Energy	-475.477348
Nuclear repulsion energy	78.660556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3046	27.24
2	A₁	1841	1767	417.68
3	A₁	1373	1318	1.07
4	A₁	867	833	16.06
5	B₁	717	688	106.13
6	B₁	426	409	6.90
7	B₂	3260	3130	5.41
8	B₂	931	894	0.07
9	B₂	360	346	3.14

Atom	y (Å)	z (Å)
C1	0.000	-1.758
C2	0.000	-0.447
S3	0.000	1.116
H4	0.935	-2.311
H5	-0.935	-2.311

	C1	C2	S3	H4	H5
C1		1.3110	2.8737	1.0862	1.0862
C2	1.3110		1.5627	2.0852	2.0852
S3	2.8737	1.5627		3.5518	3.5518
H4	1.0862	2.0852	3.5518		1.8700
H5	1.0862	2.0852	3.5518	1.8700

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.593
C2	C1	H5	120.593		H4	C1	H5	118.814

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B3PW91/6-31+G**

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	0.020
2	C	-0.122
3	S	-0.292
4	H	0.197
5	H	0.197

	x	y	z	Total
	0.000	0.000	-1.219	1.219
CHELPG
AIM
ESP

<r²>	67.186
(<r²>)^1/2	8.197

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)