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	hartrees
Energy at 0K	-473.279753
Energy at 298.15K
HF Energy	-473.279753
Nuclear repulsion energy	78.710536

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	3156	3036	26.50	161.15	0.12	0.22
2	A₁	1855	1784	326.44	4.05	0.19	0.32
3	A₁	1439	1384	3.90	23.37	0.56	0.72
4	A₁	862	830	15.65	25.83	0.31	0.48
5	B₁	788	758	116.87	0.76	0.75	0.86
6	B₁	434	418	4.01	2.24	0.75	0.86
7	B₂	3228	3105	2.92	108.18	0.75	0.86
8	B₂	985	948	1.20	1.19	0.75	0.86
9	B₂	372	358	2.72	0.35	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.754
C2	0.000	-0.448
S3	0.000	1.116
H4	0.929	-2.316
H5	-0.929	-2.316

	C1	C2	S3	H4	H5
C1		1.3063	2.8700	1.0859	1.0859
C2	1.3063		1.5638	2.0862	2.0862
S3	2.8700	1.5638		3.5552	3.5552
H4	1.0859	2.0862	3.5552		1.8588
H5	1.0859	2.0862	3.5552	1.8588

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	121.138
C2	C1	H5	121.138		H4	C1	H5	117.723

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B3LYP/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	-0.525
2	C	-0.048
3	S	0.090
4	H	0.241
5	H	0.241

	x	y	z	Total
	0.000	0.000	-1.324	1.324
CHELPG
AIM
ESP

<r²>	66.993
(<r²>)^1/2	8.185

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for CH₂CS (Thioketene)