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	hartrees
Energy at 0K	-473.224725
Energy at 298.15K
HF Energy	-473.224725
Nuclear repulsion energy	78.946604

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	3189	3023	33.84	152.13	0.12	0.22
2	A₁	1889	1790	364.01	6.92	0.21	0.35
3	A₁	1447	1371	3.99	21.53	0.56	0.72
4	A₁	881	835	19.19	26.23	0.31	0.48
5	B₁	836	792	132.06	1.16	0.75	0.86
6	B₁	440	417	4.39	2.40	0.75	0.86
7	B₂	3271	3100	5.36	103.75	0.75	0.86
8	B₂	1003	950	1.58	1.42	0.75	0.86
9	B₂	375	355	2.97	0.42	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.750
C2	0.000	-0.446
S3	0.000	1.112
H4	0.931	-2.306
H5	-0.931	-2.306

	C1	C2	S3	H4	H5
C1		1.3031	2.8614	1.0847	1.0847
C2	1.3031		1.5582	2.0798	2.0798
S3	2.8614	1.5582		3.5425	3.5425
H4	1.0847	2.0798	3.5425		1.8621
H5	1.0847	2.0798	3.5425	1.8621

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.872
C2	C1	H5	120.872		H4	C1	H5	118.256

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: wB97X-D/3-21G*

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	-0.575
2	C	-0.047
3	S	0.083
4	H	0.269
5	H	0.269

	x	y	z	Total
	0.000	0.000	-1.423	1.423
CHELPG
AIM
ESP

<r²>	66.636
(<r²>)^1/2	8.163

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for CH₂CS (Thioketene)