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	hartrees
Energy at 0K	-475.570279
Energy at 298.15K
HF Energy	-475.570279
Nuclear repulsion energy	78.621292

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	3180	3056	31.89	180.44	0.12	0.21
2	A₁	1872	1799	381.77	8.24	0.13	0.23
3	A₁	1343	1291	1.59	16.26	0.57	0.72
4	A₁	877	843	14.77	29.50	0.28	0.44
5	B₁	692	665	83.00	0.90	0.75	0.86
6	B₁	426	409	2.65	0.75	0.75	0.86
7	B₂	3280	3152	6.96	109.40	0.75	0.86
8	B₂	908	873	0.13	0.50	0.75	0.86
9	B₂	358	344	1.78	0.53	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.758
C2	0.000	-0.448
S3	0.000	1.116
H4	0.941	-2.308
H5	-0.941	-2.308

	C1	C2	S3	H4	H5
C1		1.3096	2.8739	1.0898	1.0898
C2	1.3096		1.5644	2.0842	2.0842
S3	2.8739	1.5644		3.5510	3.5510
H4	1.0898	2.0842	3.5510		1.8814
H5	1.0898	2.0842	3.5510	1.8814

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.324
C2	C1	H5	120.324		H4	C1	H5	119.352

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B1B95/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	-0.094
2	C	-0.014
3	S	-0.065
4	H	0.086
5	H	0.086

	x	y	z	Total
	0.000	0.000	-1.118	1.118
CHELPG
AIM
ESP

<r²>	66.927
(<r²>)^1/2	8.181

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)