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	hartrees
Energy at 0K	-475.546994
Energy at 298.15K
HF Energy	-475.546994
Nuclear repulsion energy	79.131280

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	3177	3177	36.72	188.91	0.10	0.18
2	A₁	1849	1849	465.18	24.39	0.25	0.40
3	A₁	1374	1374	0.13	16.28	0.59	0.74
4	A₁	877	877	17.73	39.74	0.13	0.23
5	B₁	746	746	77.76	4.96	0.75	0.86
6	B₁	437	437	7.95	0.24	0.75	0.86
7	B₂	3263	3263	6.96	87.22	0.75	0.86
8	B₂	926	926	0.48	0.14	0.75	0.86
9	B₂	364	364	2.57	0.03	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.747
C2	0.000	-0.445
S3	0.000	1.109
H4	0.933	-2.293
H5	-0.933	-2.293

	C1	C2	S3	H4	H5
C1		1.3020	2.8562	1.0811	1.0811
C2	1.3020		1.5541	2.0699	2.0699
S3	2.8562	1.5541		3.5274	3.5274
H4	1.0811	2.0699	3.5274		1.8667
H5	1.0811	2.0699	3.5274	1.8667

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.302
C2	C1	H5	120.302		H4	C1	H5	119.396

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: M06-2X/daug-cc-pVTZ

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	-1.276
2	C	1.255
3	S	-0.560
4	H	0.290
5	H	0.290

	x	y	z	Total
	0.000	0.000	-1.071	1.071
CHELPG
AIM
ESP

<r²>	66.589
(<r²>)^1/2	8.160

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: M06-2X/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)