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	hartrees
Energy at 0K	-473.164726
Energy at 298.15K
HF Energy	-473.164726
Nuclear repulsion energy	77.574732

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	3152	3041	29.69	168.67	0.12	0.22
2	A₁	1846	1781	293.95	2.51	0.10	0.19
3	A₁	1428	1378	4.06	25.06	0.55	0.71
4	A₁	805	777	17.09	26.17	0.33	0.50
5	B₁	798	770	112.32	0.47	0.75	0.86
6	B₁	436	421	4.89	1.55	0.75	0.86
7	B₂	3222	3109	4.49	111.52	0.75	0.86
8	B₂	963	930	1.16	2.13	0.75	0.86
9	B₂	367	354	3.19	0.66	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.774
C2	0.000	-0.474
S3	0.000	1.135
H4	0.930	-2.336
H5	-0.930	-2.336

	C1	C2	S3	H4	H5
C1		1.3007	2.9095	1.0864	1.0864
C2	1.3007		1.6088	2.0817	2.0817
S3	2.9095	1.6088		3.5937	3.5937
H4	1.0864	2.0817	3.5937		1.8597
H5	1.0864	2.0817	3.5937	1.8597

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	121.139
C2	C1	H5	121.139		H4	C1	H5	117.721

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B3LYPultrafine/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	-0.566
2	C	-0.262
3	S	0.337
4	H	0.246
5	H	0.246

	x	y	z	Total
	0.000	0.000	-1.790	1.790
CHELPG
AIM
ESP

<r²>	68.606
(<r²>)^1/2	8.283

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for CH₂CS (Thioketene)