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	hartrees
Energy at 0K	-474.362673
Energy at 298.15K
HF Energy	-474.362673
Nuclear repulsion energy	79.247898

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	3325	3006	22.84	155.10	0.14	0.24
2	A₁	1934	1749	589.58	71.31	0.22	0.36
3	A₁	1508	1364	6.29	20.14	0.58	0.73
4	A₁	905	818	47.76	38.30	0.21	0.34
5	B₁	906	819	105.31	10.14	0.75	0.86
6	B₁	454	411	6.71	0.13	0.75	0.86
7	B₂	3418	3090	2.89	95.50	0.75	0.86
8	B₂	1037	938	0.17	0.68	0.75	0.86
9	B₂	387	350	1.45	0.91	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.745
C2	0.000	-0.447
S3	0.000	1.108
H4	0.929	-2.285
H5	-0.929	-2.285

	C1	C2	S3	H4	H5
C1		1.2977	2.8527	1.0746	1.0746
C2	1.2977		1.5551	2.0592	2.0592
S3	2.8527	1.5551		3.5177	3.5177
H4	1.0746	2.0592	3.5177		1.8582
H5	1.0746	2.0592	3.5177	1.8582

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.164
C2	C1	H5	120.164		H4	C1	H5	119.671

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: HF/6-31+G**

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	0.117
2	C	-0.173
3	S	-0.325
4	H	0.190
5	H	0.190

	x	y	z	Total
	0.000	0.000	-1.700	1.700
CHELPG
AIM
ESP

<r²>	66.726
(<r²>)^1/2	8.169

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: HF/6-31+G**

States and conformations

All results from a given calculation for CH₂CS (Thioketene)