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	hartrees
Energy at 0K	-475.553083
Energy at 298.15K
HF Energy	-475.553083
Nuclear repulsion energy	78.426628

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	3095	3051	20.57	195.57	0.14	0.24
2	A₁	1787	1761	365.76	11.11	0.11	0.19
3	A₁	1345	1326	2.40	17.00	0.57	0.73
4	A₁	838	826	12.05	31.74	0.26	0.41
5	B₁	665	656	94.73	1.76	0.75	0.86
6	B₁	407	401	6.65	0.14	0.75	0.86
7	B₂	3173	3127	2.94	103.96	0.75	0.86
8	B₂	909	896	0.01	0.38	0.75	0.86
9	B₂	347	342	3.61	0.20	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.762
C2	0.000	-0.451
S3	0.000	1.120
H4	0.935	-2.318
H5	-0.935	-2.318

	C1	C2	S3	H4	H5
C1		1.3111	2.8815	1.0876	1.0876
C2	1.3111		1.5704	2.0880	2.0880
S3	2.8815	1.5704		3.5622	3.5622
H4	1.0876	2.0880	3.5622		1.8696
H5	1.0876	2.0880	3.5622	1.8696

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.741
C2	C1	H5	120.741		H4	C1	H5	118.518

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B97D3/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	-0.277
2	C	0.007
3	S	-0.041
4	H	0.155
5	H	0.155

	x	y	z	Total
	0.000	0.000	-1.085	1.085
CHELPG
AIM
ESP

<r²>	67.423
(<r²>)^1/2	8.211

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for CH₂CS (Thioketene)