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	hartrees
Energy at 0K	-475.351977
Energy at 298.15K
HF Energy	-475.217997
Nuclear repulsion energy	78.603536

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	3168	3168	20.31	176.44	0.15	0.26
2	A₁	1823	1823	375.38	7.89	0.09	0.16
3	A₁	1403	1403	0.90	15.72	0.55	0.71
4	A₁	855	855	12.76	31.72	0.29	0.45
5	B₁	700	700	96.86	1.66	0.75	0.86
6	B₁	407	407	4.58	0.54	0.75	0.86
7	B₂	3253	3253	1.77	108.19	0.75	0.86
8	B₂	957	957	0.04	0.88	0.75	0.86
9	B₂	360	360	3.30	0.47	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.759
C2	0.000	-0.449
S3	0.000	1.117
H4	0.932	-2.312
H5	-0.932	-2.312

	C1	C2	S3	H4	H5
C1		1.3108	2.8763	1.0833	1.0833
C2	1.3108		1.5655	2.0835	2.0835
S3	2.8763	1.5655		3.5535	3.5535
H4	1.0833	2.0835	3.5535		1.8633
H5	1.0833	2.0835	3.5535	1.8633

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.686
C2	C1	H5	120.686		H4	C1	H5	118.629

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B2PLYP/6-311G*

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	-0.556
2	C	-0.042
3	S	0.084
4	H	0.256
5	H	0.256

	x	y	z	Total
	0.000	0.000	-1.068	1.068
CHELPG
AIM
ESP

<r²>	67.420
(<r²>)^1/2	8.211

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for CH₂CS (Thioketene)