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	hartrees
Energy at 0K	-22.599235
Energy at 298.15K
HF Energy	-22.599235
Nuclear repulsion energy	26.781780

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	3126	3030	14.17	185.40	0.14	0.25
2	A₁	1775	1721	373.77	12.61	0.22	0.36
3	A₁	1375	1333	0.16	17.74	0.55	0.71
4	A₁	838	812	15.42	33.54	0.24	0.39
5	B₁	686	665	102.54	2.44	0.75	0.86
6	B₁	435	422	4.48	1.07	0.75	0.86
7	B₂	3212	3114	0.62	105.79	0.75	0.86
8	B₂	938	909	0.00	0.49	0.75	0.86
9	B₂	365	354	2.48	0.37	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.775
C2	0.000	-0.454
S3	0.000	1.127
H4	0.938	-2.328
H5	-0.938	-2.328

	C1	C2	S3	H4	H5
C1		1.3206	2.9019	1.0891	1.0891
C2	1.3206		1.5813	2.0958	2.0958
S3	2.9019	1.5813		3.5805	3.5805
H4	1.0891	2.0958	3.5805		1.8760
H5	1.0891	2.0958	3.5805	1.8760

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.547
C2	C1	H5	120.547		H4	C1	H5	118.905

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B3LYP/CEP-121G*

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	-0.524
2	C	0.358
3	S	-0.244
4	H	0.205
5	H	0.205

	x	y	z	Total
	0.000	0.000	-1.187	1.187
CHELPG
AIM
ESP

<r²>	48.219
(<r²>)^1/2	6.944

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for CH₂CS (Thioketene)