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	hartrees
Energy at 0K	-475.509276
Energy at 298.15K
HF Energy	-475.509276
Nuclear repulsion energy	78.542799

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	3184	3184	38.97	201.99	0.10	0.18
2	A₁	1853	1853	450.15	21.38	0.24	0.39
3	A₁	1359	1359	0.40	16.12	0.58	0.74
4	A₁	875	875	17.88	40.78	0.13	0.24
5	B₁	760	760	79.45	3.76	0.75	0.86
6	B₁	416	416	6.71	0.34	0.75	0.86
7	B₂	3284	3284	7.11	95.67	0.75	0.86
8	B₂	913	913	0.41	0.23	0.75	0.86
9	B₂	353	353	2.56	0.04	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.761
C2	0.000	-0.449
S3	0.000	1.117
H4	0.940	-2.308
H5	-0.940	-2.308

	C1	C2	S3	H4	H5
C1		1.3120	2.8782	1.0877	1.0877
C2	1.3120		1.5662	2.0830	2.0830
S3	2.8782	1.5662		3.5516	3.5516
H4	1.0877	2.0830	3.5516		1.8806
H5	1.0877	2.0830	3.5516	1.8806

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.174
C2	C1	H5	120.174		H4	C1	H5	119.653

All results from a given calculation for CH₂CS (Thioketene)

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

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	1.336
2	C	-0.022
3	S	-0.152
4	H	-0.581
5	H	-0.581

	x	y	z	Total
	0.000	0.000	-1.121	1.121
CHELPG
AIM
ESP

<r²>	67.406
(<r²>)^1/2	8.210

All results from a given calculation for CH2CS (Thioketene)

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

States and conformations

All results from a given calculation for CH₂CS (Thioketene)