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	hartrees
Energy at 0K	-475.562753
Energy at 298.15K
HF Energy	-475.562753
Nuclear repulsion energy	78.513971

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	3159	3041	24.40	192.38	0.13	0.23
2	A₁	1822	1754	412.74	23.96	0.20	0.34
3	A₁	1382	1330	0.50	18.07	0.61	0.76
4	A₁	856	824	16.43	32.85	0.21	0.34
5	B₁	721	694	101.40	6.48	0.75	0.86
6	B₁	425	409	7.12	0.01	0.75	0.86
7	B₂	3242	3121	3.75	106.00	0.75	0.86
8	B₂	938	903	0.01	0.26	0.75	0.86
9	B₂	363	349	2.95	0.29	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.761
C2	0.000	-0.449
S3	0.000	1.118
H4	0.934	-2.315
H5	-0.934	-2.315

	C1	C2	S3	H4	H5
C1		1.3123	2.8792	1.0862	1.0862
C2	1.3123		1.5669	2.0872	2.0872
S3	2.8792	1.5669		3.5582	3.5582
H4	1.0862	2.0872	3.5582		1.8684
H5	1.0862	2.0872	3.5582	1.8684

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.677
C2	C1	H5	120.677		H4	C1	H5	118.646

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B3LYPultrafine/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	-0.055
2	C	-0.140
3	S	-0.164
4	H	0.179
5	H	0.179

	x	y	z	Total
	0.000	0.000	-1.209	1.209
CHELPG
AIM
ESP

<r²>	67.574
(<r²>)^1/2	8.220

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)