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	hartrees
Energy at 0K	-473.255006
Energy at 298.15K
HF Energy	-473.255006
Nuclear repulsion energy	78.922283

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	3183	3023	32.07	156.72	0.12	0.22
2	A₁	1881	1787	345.00	4.99	0.20	0.34
3	A₁	1437	1364	4.91	21.49	0.56	0.72
4	A₁	878	834	16.62	26.02	0.31	0.48
5	B₁	804	764	130.25	1.10	0.75	0.86
6	B₁	439	417	5.05	2.22	0.75	0.86
7	B₂	3262	3097	5.08	104.54	0.75	0.86
8	B₂	989	939	1.62	1.30	0.75	0.86
9	B₂	373	354	3.41	0.36	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.750
C2	0.000	-0.446
S3	0.000	1.112
H4	0.930	-2.309
H5	-0.930	-2.309

	C1	C2	S3	H4	H5
C1		1.3044	2.8624	1.0850	1.0850
C2	1.3044		1.5580	2.0822	2.0822
S3	2.8624	1.5580		3.5451	3.5451
H4	1.0850	2.0822	3.5451		1.8604
H5	1.0850	2.0822	3.5451	1.8604

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.979
C2	C1	H5	120.979		H4	C1	H5	118.041

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: mPW1PW91/3-21G*

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	-0.580
2	C	-0.068
3	S	0.109
4	H	0.270
5	H	0.270

	x	y	z	Total
	0.000	0.000	-1.346	1.346
CHELPG
AIM
ESP

<r²>	66.666
(<r²>)^1/2	8.165

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CH₂CS (Thioketene)