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	hartrees
Energy at 0K	-475.562446
Energy at 298.15K
HF Energy	-475.562446
Nuclear repulsion energy	78.489258

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	3177	3045	29.18	197.18	0.10	0.19
2	A₁	1849	1772	431.33	21.68	0.22	0.36
3	A₁	1358	1302	1.20	16.26	0.57	0.73
4	A₁	872	836	15.68	39.93	0.15	0.26
5	B₁	725	695	79.94	4.61	0.75	0.86
6	B₁	412	395	6.92	0.17	0.75	0.86
7	B₂	3273	3136	4.99	95.53	0.75	0.86
8	B₂	914	876	0.31	0.23	0.75	0.86
9	B₂	355	341	2.46	0.05	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.761
C2	0.000	-0.450
S3	0.000	1.118
H4	0.939	-2.313
H5	-0.939	-2.313

	C1	C2	S3	H4	H5
C1		1.3115	2.8793	1.0889	1.0889
C2	1.3115		1.5678	2.0866	2.0866
S3	2.8793	1.5678		3.5574	3.5574
H4	1.0889	2.0866	3.5574		1.8772
H5	1.0889	2.0866	3.5574	1.8772

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.461
C2	C1	H5	120.461		H4	C1	H5	119.079

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: mPW1PW91/aug-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	0.467
2	C	-0.026
3	S	0.006
4	H	-0.224
5	H	-0.224

	x	y	z	Total
	0.000	0.000	-1.207	1.207
CHELPG
AIM
ESP

<r²>	67.399
(<r²>)^1/2	8.210

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)