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	hartrees
Energy at 0K	-475.318086
Energy at 298.15K
HF Energy	-475.185794
Nuclear repulsion energy	78.493937

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	3198	3046	24.01	188.92	0.13	0.23
2	A₁	1820	1733	389.03	22.84	0.19	0.32
3	A₁	1406	1339	0.33	17.13	0.61	0.76
4	A₁	856	815	11.88	34.53	0.21	0.35
5	B₁	716	682	104.25	6.99	0.75	0.86
6	B₁	410	391	6.24	0.01	0.75	0.86
7	B₂	3288	3132	3.51	102.62	0.75	0.86
8	B₂	954	908	0.00	0.20	0.75	0.86
9	B₂	358	341	3.03	0.24	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.763
C2	0.000	-0.448
S3	0.000	1.118
H4	0.933	-2.314
H5	-0.933	-2.314

	C1	C2	S3	H4	H5
C1		1.3156	2.8819	1.0830	1.0830
C2	1.3156		1.5663	2.0860	2.0860
S3	2.8819	1.5663		3.5566	3.5566
H4	1.0830	2.0860	3.5566		1.8658
H5	1.0830	2.0860	3.5566	1.8658

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.527
C2	C1	H5	120.527		H4	C1	H5	118.947

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B2PLYP/6-31+G**

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	-0.038
2	C	-0.161
3	S	-0.159
4	H	0.179
5	H	0.179

	x	y	z	Total
	0.000	0.000	-1.050	1.050
CHELPG
AIM
ESP

<r²>	67.696
(<r²>)^1/2	8.228

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)