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	hartrees
Energy at 0K	-475.297544
Energy at 298.15K
HF Energy	-475.297544
Nuclear repulsion energy	77.851615

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	3085	3085	28.40	224.75	0.10	0.19
2	A₁	1788	1788	370.85	13.11	0.25	0.40
3	A₁	1303	1303	3.55	18.51	0.55	0.71
4	A₁	841	841	10.61	41.83	0.13	0.24
5	B₁	672	672	78.67	3.32	0.75	0.86
6	B₁	390	390	6.73	0.30	0.75	0.86
7	B₂	3176	3176	4.69	107.11	0.75	0.86
8	B₂	874	874	0.19	0.14	0.75	0.86
9	B₂	337	337	3.12	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.775
C2	0.000	-0.453
S3	0.000	1.128
H4	0.943	-2.336
H5	-0.943	-2.336

	C1	C2	S3	H4	H5
C1		1.3223	2.9027	1.0975	1.0975
C2	1.3223		1.5804	2.1062	2.1062
S3	2.9027	1.5804		3.5896	3.5896
H4	1.0975	2.1062	3.5896		1.8869
H5	1.0975	2.1062	3.5896	1.8869

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.726
C2	C1	H5	120.726		H4	C1	H5	118.548

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: PBEPBEultrafine/daug-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	0.936
2	C	0.546
3	S	-0.388
4	H	-0.547
5	H	-0.547

	x	y	z	Total
	0.000	0.000	-1.088	1.088
CHELPG
AIM
ESP

<r²>	68.381
(<r²>)^1/2	8.269

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)