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	hartrees
Energy at 0K	-475.402505
Energy at 298.15K
HF Energy	-475.240404
Nuclear repulsion energy	78.918831

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	3170	3170	25.18	182.09	0.12	0.22
2	A₁	1813	1813	383.74	13.90	0.18	0.30
3	A₁	1391	1391	0.69	15.78	0.53	0.70
4	A₁	859	859	10.60	33.64	0.22	0.37
5	B₁	709	709	83.24	3.24	0.75	0.86
6	B₁	426	426	6.08	0.21	0.75	0.86
7	B₂	3257	3257	4.08	92.80	0.75	0.86
8	B₂	941	941	0.18	0.15	0.75	0.86
9	B₂	364	364	2.41	0.09	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.754
C2	0.000	-0.445
S3	0.000	1.112
H4	0.931	-2.301
H5	-0.931	-2.301

	C1	C2	S3	H4	H5
C1		1.3091	2.8658	1.0802	1.0802
C2	1.3091		1.5567	2.0772	2.0772
S3	2.8658	1.5567		3.5382	3.5382
H4	1.0802	2.0772	3.5382		1.8620
H5	1.0802	2.0772	3.5382	1.8620

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.471
C2	C1	H5	120.471		H4	C1	H5	119.059

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B2PLYP/Def2TZVPP

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	-0.188
2	C	0.018
3	S	-0.066
4	H	0.117
5	H	0.117

	x	y	z	Total
	0.000	0.000	-0.932	0.932
CHELPG
AIM
ESP

<r²>	66.939
(<r²>)^1/2	8.182

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CS (Thioketene)