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	hartrees
Energy at 0K	-475.576659
Energy at 298.15K
HF Energy	-475.576659
Nuclear repulsion energy	78.960205

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	3170	3033	28.94	178.69	0.15	0.25
2	A₁	1858	1778	426.09	11.40	0.11	0.20
3	A₁	1370	1310	1.52	14.96	0.57	0.73
4	A₁	875	837	17.40	31.40	0.29	0.45
5	B₁	724	693	93.70	1.78	0.75	0.86
6	B₁	424	406	5.89	0.52	0.75	0.86
7	B₂	3256	3115	5.36	103.35	0.75	0.86
8	B₂	924	884	0.05	0.88	0.75	0.86
9	B₂	362	346	3.24	0.49	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.750
C2	0.000	-0.447
S3	0.000	1.112
H4	0.933	-2.300
H5	-0.933	-2.300

	C1	C2	S3	H4	H5
C1		1.3031	2.8617	1.0831	1.0831
C2	1.3031		1.5586	2.0749	2.0749
S3	2.8617	1.5586		3.5372	3.5372
H4	1.0831	2.0749	3.5372		1.8658
H5	1.0831	2.0749	3.5372	1.8658

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.536
C2	C1	H5	120.536		H4	C1	H5	118.929

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: mPW1PW91/6-311G**

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	-0.309
2	C	-0.115
3	S	0.081
4	H	0.172
5	H	0.172

	x	y	z	Total
	0.000	0.000	-1.213	1.213
CHELPG
AIM
ESP

<r²>	66.709
(<r²>)^1/2	8.168

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)