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	hartrees
Energy at 0K	-475.605755
Energy at 298.15K
HF Energy	-475.605755
Nuclear repulsion energy	78.721960

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	3144	3029	25.06	185.68	0.14	0.24
2	A₁	1821	1754	406.97	15.13	0.13	0.23
3	A₁	1380	1330	1.02	16.68	0.56	0.72
4	A₁	855	824	15.84	31.40	0.26	0.41
5	B₁	733	706	95.75	2.17	0.75	0.86
6	B₁	423	408	8.00	0.16	0.75	0.86
7	B₂	3222	3104	4.13	98.70	0.75	0.86
8	B₂	937	902	0.00	0.50	0.75	0.86
9	B₂	361	348	3.42	0.27	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.755
C2	0.000	-0.450
S3	0.000	1.115
H4	0.931	-2.308
H5	-0.931	-2.308

	C1	C2	S3	H4	H5
C1		1.3041	2.8701	1.0834	1.0834
C2	1.3041		1.5660	2.0782	2.0782
S3	2.8701	1.5660		3.5483	3.5483
H4	1.0834	2.0782	3.5483		1.8623
H5	1.0834	2.0782	3.5483	1.8623

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.744
C2	C1	H5	120.744		H4	C1	H5	118.511

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B3LYPultrafine/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	-0.276
2	C	-0.028
3	S	-0.017
4	H	0.161
5	H	0.161

	x	y	z	Total
	0.000	0.000	-1.134	1.134
CHELPG
AIM
ESP

<r²>	67.169
(<r²>)^1/2	8.196

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for CH₂CS (Thioketene)