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	hartrees
Energy at 0K	-475.273700
Energy at 298.15K
HF Energy	-475.273700
Nuclear repulsion energy	78.113312

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	3099	3063	27.48	207.60	0.13	0.23
2	A₁	1793	1772	371.73	16.13	0.19	0.31
3	A₁	1325	1310	3.12	18.12	0.61	0.76
4	A₁	842	833	11.63	32.88	0.21	0.35
5	B₁	653	646	105.41	5.11	0.75	0.86
6	B₁	410	406	6.86	0.02	0.75	0.86
7	B₂	3181	3145	5.66	109.29	0.75	0.86
8	B₂	896	885	0.10	0.17	0.75	0.86
9	B₂	349	345	3.90	0.15	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.770
C2	0.000	-0.450
S3	0.000	1.124
H4	0.940	-2.329
H5	-0.940	-2.329

	C1	C2	S3	H4	H5
C1		1.3202	2.8936	1.0940	1.0940
C2	1.3202		1.5734	2.1015	2.1015
S3	2.8936	1.5734		3.5785	3.5785
H4	1.0940	2.1015	3.5785		1.8807
H5	1.0940	2.1015	3.5785	1.8807

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.738
C2	C1	H5	120.738		H4	C1	H5	118.523

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: PBEPBE/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	-0.051
2	C	-0.121
3	S	-0.216
4	H	0.194
5	H	0.194

	x	y	z	Total
	0.000	0.000	-1.136	1.136
CHELPG
AIM
ESP

<r²>	68.043
(<r²>)^1/2	8.249

All results from a given calculation for CH2CS (Thioketene)

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

States and conformations

All results from a given calculation for CH₂CS (Thioketene)