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	hartrees
Energy at 0K	-475.534675
Energy at 298.15K
HF Energy	-475.534675
Nuclear repulsion energy	78.990347

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	3150	3040	28.42	198.19	0.10	0.18
2	A₁	1832	1768	426.18	19.26	0.25	0.41
3	A₁	1365	1317	1.23	17.47	0.56	0.72
4	A₁	868	837	14.27	39.57	0.13	0.24
5	B₁	712	687	77.84	4.54	0.75	0.86
6	B₁	427	412	7.73	0.28	0.75	0.86
7	B₂	3232	3119	5.12	95.06	0.75	0.86
8	B₂	921	889	0.24	0.16	0.75	0.86
9	B₂	363	350	2.70	0.01	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.750
C2	0.000	-0.446
S3	0.000	1.111
H4	0.932	-2.301
H5	-0.932	-2.301

	C1	C2	S3	H4	H5
C1		1.3032	2.8606	1.0830	1.0830
C2	1.3032		1.5574	2.0757	2.0757
S3	2.8606	1.5574		3.5370	3.5370
H4	1.0830	2.0757	3.5370		1.8643
H5	1.0830	2.0757	3.5370	1.8643

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.606
C2	C1	H5	120.606		H4	C1	H5	118.789

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B3PW91/aug-cc-pVTZ

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	-0.648
2	C	0.333
3	S	-0.290
4	H	0.302
5	H	0.302

	x	y	z	Total
	0.000	0.000	-1.130	1.130
CHELPG
AIM
ESP

<r²>	66.675
(<r²>)^1/2	8.165

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)