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	hartrees
Energy at 0K	-475.619301
Energy at 298.15K
HF Energy	-475.619301
Nuclear repulsion energy	79.017119

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	3145	3145	23.84	185.91	0.12	0.22
2	A₁	1818	1818	408.92	15.54	0.19	0.31
3	A₁	1381	1381	0.74	16.98	0.53	0.69
4	A₁	863	863	14.20	32.61	0.22	0.36
5	B₁	721	721	82.30	2.97	0.75	0.86
6	B₁	427	427	6.66	0.23	0.75	0.86
7	B₂	3224	3224	3.65	95.96	0.75	0.86
8	B₂	936	936	0.10	0.18	0.75	0.86
9	B₂	367	367	2.51	0.12	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.750
C2	0.000	-0.445
S3	0.000	1.111
H4	0.930	-2.302
H5	-0.930	-2.302

	C1	C2	S3	H4	H5
C1		1.3048	2.8603	1.0821	1.0821
C2	1.3048		1.5555	2.0775	2.0775
S3	2.8603	1.5555		3.5376	3.5376
H4	1.0821	2.0775	3.5376		1.8603
H5	1.0821	2.0775	3.5376	1.8603

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.726
C2	C1	H5	120.726		H4	C1	H5	118.549

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.204
2	C	0.055
3	S	-0.106
4	H	0.127
5	H	0.127

	x	y	z	Total
	0.000	0.000	-1.034	1.034
CHELPG
AIM
ESP

<r²>	66.755
(<r²>)^1/2	8.170

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CS (Thioketene)