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	hartrees
Energy at 0K	-475.357963
Energy at 298.15K	-475.353270
HF Energy	-475.553762
Nuclear repulsion energy	78.491004

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	3044	20.86	171.75	0.12	0.22
2	A₁	1841	1768	347.49	5.12	0.24	0.38
3	A₁	1400	1344	0.42	20.37	0.55	0.71
4	A₁	858	824	17.44	28.68	0.28	0.44
5	B₁	711	683	88.86	0.56	0.75	0.86
6	B₁	426	409	1.41	1.76	0.75	0.86
7	B₂	3247	3118	2.35	109.10	0.75	0.86
8	B₂	948	910	0.18	0.62	0.75	0.86
9	B₂	365	350	1.28	0.35	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.760
C2	0.000	-0.450
S3	0.000	1.119
H4	0.933	-2.317
H5	-0.933	-2.317

	C1	C2	S3	H4	H5
C1		1.3100	2.8789	1.0866	1.0866
C2	1.3100		1.5689	2.0867	2.0867
S3	2.8789	1.5689		3.5597	3.5597
H4	1.0866	2.0867	3.5597		1.8669
H5	1.0866	2.0867	3.5597	1.8669

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.716
C2	C1	H5	120.716		H4	C1	H5	118.567

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: G3B3

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	-0.463
2	C	0.118
3	S	-0.047
4	H	0.196
5	H	0.196

	x	y	z	Total
	0.000	0.000	-1.373	1.373
CHELPG
AIM
ESP

<r²>	67.190
(<r²>)^1/2	8.197

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: G3B3

States and conformations

All results from a given calculation for CH₂CS (Thioketene)