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	hartrees
Energy at 0K	-474.387217
Energy at 298.15K
HF Energy	-474.387217
Nuclear repulsion energy	78.907737

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	3308	3017	24.89	158.56	0.10	0.19
2	A₁	1925	1756	601.49	63.65	0.26	0.41
3	A₁	1482	1352	3.93	19.50	0.56	0.72
4	A₁	901	822	43.42	47.65	0.13	0.23
5	B₁	868	792	82.85	9.68	0.75	0.86
6	B₁	450	410	6.27	0.65	0.75	0.86
7	B₂	3408	3108	2.87	85.65	0.75	0.86
8	B₂	1010	921	0.95	0.35	0.75	0.86
9	B₂	391	357	1.11	0.19	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.752
C2	0.000	-0.450
S3	0.000	1.113
H4	0.935	-2.292
H5	-0.935	-2.292

	C1	C2	S3	H4	H5
C1		1.3018	2.8647	1.0794	1.0794
C2	1.3018		1.5629	2.0654	2.0654
S3	2.8647	1.5629		3.5307	3.5307
H4	1.0794	2.0654	3.5307		1.8693
H5	1.0794	2.0654	3.5307	1.8693

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.018
C2	C1	H5	120.018		H4	C1	H5	119.964

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: HF/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	1.180
2	C	-0.193
3	S	-0.279
4	H	-0.354
5	H	-0.354

	x	y	z	Total
	0.000	0.000	-1.638	1.638
CHELPG
AIM
ESP

<r²>	67.113
(<r²>)^1/2	8.192

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: HF/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)