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	hartrees
Energy at 0K	-475.359322
Energy at 298.15K
HF Energy	-475.222121
Nuclear repulsion energy	78.628365

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	3168	3168	25.25	183.06	0.15	0.26
2	A₁	1821	1821	380.85	8.28	0.09	0.16
3	A₁	1387	1387	0.97	15.81	0.56	0.72
4	A₁	855	855	12.50	32.35	0.29	0.45
5	B₁	711	711	89.74	1.45	0.75	0.86
6	B₁	408	408	4.90	0.46	0.75	0.86
7	B₂	3255	3255	3.19	109.06	0.75	0.86
8	B₂	937	937	0.00	0.86	0.75	0.86
9	B₂	358	358	3.09	0.48	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.759
C2	0.000	-0.449
S3	0.000	1.117
H4	0.933	-2.309
H5	-0.933	-2.309

	C1	C2	S3	H4	H5
C1		1.3107	2.8758	1.0827	1.0827
C2	1.3107		1.5651	2.0809	2.0809
S3	2.8758	1.5651		3.5499	3.5499
H4	1.0827	2.0809	3.5499		1.8660
H5	1.0827	2.0809	3.5499	1.8660

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.489
C2	C1	H5	120.489		H4	C1	H5	119.022

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B2PLYP/6-311G**

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	-0.286
2	C	-0.111
3	S	0.086
4	H	0.156
5	H	0.156

	x	y	z	Total
	0.000	0.000	-1.022	1.022
CHELPG
AIM
ESP

<r²>	67.381
(<r²>)^1/2	8.209

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)