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	hartrees
Energy at 0K	-475.496876
Energy at 298.15K
HF Energy	-475.496876
Nuclear repulsion energy	77.653471

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	3200	3052	30.44	183.46	0.12	0.22
2	A₁	1868	1782	321.56	3.73	0.21	0.35
3	A₁	1416	1351	4.18	23.31	0.55	0.71
4	A₁	820	782	18.93	28.36	0.29	0.44
5	B₁	826	788	120.37	0.79	0.75	0.86
6	B₁	395	376	2.94	1.64	0.75	0.86
7	B₂	3286	3134	3.26	112.71	0.75	0.86
8	B₂	967	922	0.82	1.65	0.75	0.86
9	B₂	339	323	2.51	0.57	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.775
C2	0.000	-0.470
S3	0.000	1.134
H4	0.927	-2.336
H5	-0.927	-2.336

	C1	C2	S3	H4	H5
C1		1.3051	2.9086	1.0837	1.0837
C2	1.3051		1.6035	2.0835	2.0835
S3	2.9086	1.6035		3.5910	3.5910
H4	1.0837	2.0835	3.5910		1.8548
H5	1.0837	2.0835	3.5910	1.8548

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	121.153
C2	C1	H5	121.153		H4	C1	H5	117.693

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: B1B95/6-31G

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	-0.465
2	C	-0.123
3	S	0.163
4	H	0.213
5	H	0.213

	x	y	z	Total
	0.000	0.000	-1.831	1.831
CHELPG
AIM
ESP

<r²>	68.419
(<r²>)^1/2	8.272

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for CH₂CS (Thioketene)