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	hartrees
Energy at 0K	-473.009405
Energy at 298.15K
HF Energy	-472.905165
Nuclear repulsion energy	78.590179

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	3182	3182	26.39	157.46	0.12	0.22
2	A₁	1841	1841	304.11	2.97	0.17	0.29
3	A₁	1462	1462	3.31	23.41	0.56	0.72
4	A₁	856	856	12.31	26.17	0.31	0.48
5	B₁	797	797	116.69	0.75	0.75	0.86
6	B₁	420	420	3.34	2.10	0.75	0.86
7	B₂	3258	3258	2.70	107.07	0.75	0.86
8	B₂	1009	1009	0.98	1.16	0.75	0.86
9	B₂	365	365	2.64	0.33	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.759
C2	0.000	-0.448
S3	0.000	1.117
H4	0.928	-2.318
H5	-0.928	-2.318

	C1	C2	S3	H4	H5
C1		1.3104	2.8761	1.0839	1.0839
C2	1.3104		1.5657	2.0877	2.0877
S3	2.8761	1.5657		3.5589	3.5589
H4	1.0839	2.0877	3.5589		1.8567
H5	1.0839	2.0877	3.5589	1.8567

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	121.079
C2	C1	H5	121.079		H4	C1	H5	117.842

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B2PLYP/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	-0.521
2	C	-0.052
3	S	0.091
4	H	0.241
5	H	0.241

	x	y	z	Total
	0.000	0.000	-1.267	1.267
CHELPG
AIM
ESP

<r²>	67.286
(<r²>)^1/2	8.203

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for CH₂CS (Thioketene)