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	hartrees
Energy at 0K	-475.596533
Energy at 298.15K
HF Energy	-475.596533
Nuclear repulsion energy	79.099731

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	3167	3167	29.58	194.40	0.10	0.18
2	A₁	1845	1845	438.60	20.93	0.26	0.41
3	A₁	1372	1372	0.97	17.00	0.57	0.72
4	A₁	874	874	15.25	40.20	0.13	0.23
5	B₁	723	723	78.81	4.76	0.75	0.86
6	B₁	430	430	7.60	0.29	0.75	0.86
7	B₂	3251	3251	5.54	93.00	0.75	0.86
8	B₂	925	925	0.26	0.18	0.75	0.86
9	B₂	365	365	2.57	0.01	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.747
C2	0.000	-0.446
S3	0.000	1.109
H4	0.932	-2.297
H5	-0.932	-2.297

	C1	C2	S3	H4	H5
C1		1.3016	2.8567	1.0816	1.0816
C2	1.3016		1.5552	2.0724	2.0724
S3	2.8567	1.5552		3.5314	3.5314
H4	1.0816	2.0724	3.5314		1.8631
H5	1.0816	2.0724	3.5314	1.8631

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.541
C2	C1	H5	120.541		H4	C1	H5	118.919

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: mPW1PW91/daug-cc-pVTZ

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	-0.722
2	C	0.777
3	S	-0.651
4	H	0.298
5	H	0.298

	x	y	z	Total
	0.000	0.000	-1.146	1.146
CHELPG
AIM
ESP

<r²>	66.536
(<r²>)^1/2	8.157

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)