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	hartrees
Energy at 0K	-475.348756
Energy at 298.15K
HF Energy	-475.209368
Nuclear repulsion energy	78.050560

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	3170	26.55	203.55	0.10	0.18
2	A₁	1805	1805	393.29	19.30	0.23	0.37
3	A₁	1371	1371	0.74	16.94	0.56	0.72
4	A₁	849	849	11.09	43.32	0.14	0.24
5	B₁	719	719	78.84	5.11	0.75	0.86
6	B₁	398	398	6.22	0.28	0.75	0.86
7	B₂	3268	3268	3.70	97.38	0.75	0.86
8	B₂	921	921	0.48	0.10	0.75	0.86
9	B₂	346	346	2.42	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.773
C2	0.000	-0.452
S3	0.000	1.125
H4	0.939	-2.324
H5	-0.939	-2.324

	C1	C2	S3	H4	H5
C1		1.3209	2.8977	1.0892	1.0892
C2	1.3209		1.5769	2.0945	2.0945
S3	2.8977	1.5769		3.5746	3.5746
H4	1.0892	2.0945	3.5746		1.8789
H5	1.0892	2.0945	3.5746	1.8789

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.401
C2	C1	H5	120.401		H4	C1	H5	119.197

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B2PLYP/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	1.206
2	C	0.192
3	S	-0.319
4	H	-0.539
5	H	-0.539

	x	y	z	Total
	0.000	0.000	-1.043	1.043
CHELPG
AIM
ESP

<r²>	68.292
(<r²>)^1/2	8.264

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)