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	hartrees
Energy at 0K	-475.500909
Energy at 298.15K
HF Energy	-475.500909
Nuclear repulsion energy	78.372662

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	3157	3157	28.41	201.97	0.10	0.19
2	A₁	1835	1835	418.89	18.55	0.25	0.41
3	A₁	1350	1350	1.52	16.69	0.57	0.72
4	A₁	865	865	14.63	41.46	0.13	0.24
5	B₁	721	721	79.92	4.36	0.75	0.86
6	B₁	408	408	6.77	0.34	0.75	0.86
7	B₂	3253	3253	4.55	97.68	0.75	0.86
8	B₂	907	907	0.26	0.18	0.75	0.86
9	B₂	351	351	2.59	0.01	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.764
C2	0.000	-0.450
S3	0.000	1.120
H4	0.939	-2.318
H5	-0.939	-2.318

	C1	C2	S3	H4	H5
C1		1.3134	2.8836	1.0901	1.0901
C2	1.3134		1.5702	2.0902	2.0902
S3	2.8836	1.5702		3.5635	3.5635
H4	1.0901	2.0902	3.5635		1.8776
H5	1.0901	2.0902	3.5635	1.8776

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.548
C2	C1	H5	120.548		H4	C1	H5	118.903

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B3PW91/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	0.992
2	C	0.356
3	S	-0.382
4	H	-0.483
5	H	-0.483

	x	y	z	Total
	0.000	0.000	-1.179	1.179
CHELPG
AIM
ESP

<r²>	67.550
(<r²>)^1/2	8.219

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)