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	hartrees
Energy at 0K	-475.598510
Energy at 298.15K
HF Energy	-475.598510
Nuclear repulsion energy	78.686684

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	3139	3033	18.45	180.46	0.15	0.26
2	A₁	1827	1765	401.69	9.87	0.11	0.19
3	A₁	1387	1340	0.79	16.68	0.54	0.71
4	A₁	856	827	17.34	30.51	0.29	0.45
5	B₁	704	681	93.95	1.61	0.75	0.86
6	B₁	415	401	5.18	0.60	0.75	0.86
7	B₂	3216	3107	1.46	110.51	0.75	0.86
8	B₂	945	913	0.07	0.98	0.75	0.86
9	B₂	361	349	3.18	0.52	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.755
C2	0.000	-0.450
S3	0.000	1.116
H4	0.931	-2.312
H5	-0.931	-2.312

	C1	C2	S3	H4	H5
C1		1.3057	2.8713	1.0850	1.0850
C2	1.3057		1.5655	2.0822	2.0822
S3	2.8713	1.5655		3.5520	3.5520
H4	1.0850	2.0822	3.5520		1.8627
H5	1.0850	2.0822	3.5520	1.8627

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.858
C2	C1	H5	120.858		H4	C1	H5	118.283

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B3LYP/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	-0.535
2	C	-0.037
3	S	0.070
4	H	0.250
5	H	0.250

	x	y	z	Total
	0.000	0.000	-1.207	1.207
CHELPG
AIM
ESP

<r²>	67.244
(<r²>)^1/2	8.200

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₂CS (Thioketene)