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	hartrees
Energy at 0K	-470.176344
Energy at 298.15K
HF Energy	-470.176344
Nuclear repulsion energy	78.236677

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	3371	3008	66.82	90.66	0.14	0.24
2	A₁	1994	1779	158.76	0.37	0.31	0.47
3	A₁	1533	1368	0.27	24.95	0.66	0.79
4	A₁	909	811	3.95	20.93	0.31	0.48
5	B₁	758	677	56.18	0.00	0.75	0.86
6	B₁	411	367	0.21	0.71	0.75	0.86
7	B₂	3505	3128	5.91	69.99	0.75	0.86
8	B₂	1030	919	0.85	0.46	0.75	0.86
9	B₂	352	314	0.36	0.27	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.767
C2	0.000	-0.444
S3	0.000	1.122
H4	0.935	-2.339
H5	-0.935	-2.339

	C1	C2	S3	H4	H5
C1		1.3233	2.8888	1.0960	1.0960
C2	1.3233		1.5655	2.1135	2.1135
S3	2.8888	1.5655		3.5850	3.5850
H4	1.0960	2.1135	3.5850		1.8694
H5	1.0960	2.1135	3.5850	1.8694

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	121.474
C2	C1	H5	121.474		H4	C1	H5	117.053

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B3LYP/STO-3G

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	-0.231
2	C	-0.126
3	S	0.180
4	H	0.088
5	H	0.088

	x	y	z	Total
	0.000	0.000	0.130	0.130
CHELPG
AIM
ESP

<r²>	66.248
(<r²>)^1/2	8.139

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for CH₂CS (Thioketene)