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	hartrees
Energy at 0K	-475.342489
Energy at 298.15K
HF Energy	-475.342489
Nuclear repulsion energy	78.922656

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	3166	3038	31.44	180.48	0.15	0.25
2	A₁	1860	1784	426.97	11.44	0.11	0.19
3	A₁	1363	1307	1.73	15.07	0.57	0.73
4	A₁	876	840	17.44	31.35	0.29	0.45
5	B₁	720	691	94.09	1.65	0.75	0.86
6	B₁	424	407	5.89	0.51	0.75	0.86
7	B₂	3253	3121	6.10	104.22	0.75	0.86
8	B₂	919	882	0.06	0.91	0.75	0.86
9	B₂	361	346	3.29	0.50	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.751
C2	0.000	-0.447
S3	0.000	1.112
H4	0.934	-2.302
H5	-0.934	-2.302

	C1	C2	S3	H4	H5
C1		1.3038	2.8628	1.0845	1.0845
C2	1.3038		1.5591	2.0765	2.0765
S3	2.8628	1.5591		3.5390	3.5390
H4	1.0845	2.0765	3.5390		1.8686
H5	1.0845	2.0765	3.5390	1.8686

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.512
C2	C1	H5	120.512		H4	C1	H5	118.975

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: PBE1PBE/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	-0.310
2	C	-0.114
3	S	0.078
4	H	0.173
5	H	0.173

	x	y	z	Total
	0.000	0.000	-1.222	1.222
CHELPG
AIM
ESP

<r²>	66.787
(<r²>)^1/2	8.172

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)