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	hartrees
Energy at 0K	-474.422816
Energy at 298.15K
HF Energy	-474.422816
Nuclear repulsion energy	79.575310

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	3296	3296	22.82	154.55	0.10	0.19
2	A₁	1919	1919	608.07	69.74	0.26	0.41
3	A₁	1499	1499	5.23	20.77	0.55	0.71
4	A₁	905	905	42.05	44.91	0.13	0.23
5	B₁	881	881	81.34	10.17	0.75	0.86
6	B₁	465	465	7.39	0.51	0.75	0.86
7	B₂	3385	3385	2.58	83.58	0.75	0.86
8	B₂	1024	1024	1.08	0.31	0.75	0.86
9	B₂	400	400	1.29	0.19	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.738
C2	0.000	-0.445
S3	0.000	1.103
H4	0.928	-2.276
H5	-0.928	-2.276

	C1	C2	S3	H4	H5
C1		1.2932	2.8407	1.0725	1.0725
C2	1.2932		1.5475	2.0529	2.0529
S3	2.8407	1.5475		3.5038	3.5038
H4	1.0725	2.0529	3.5038		1.8555
H5	1.0725	2.0529	3.5038	1.8555

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.113
C2	C1	H5	120.113		H4	C1	H5	119.773

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: HF/aug-cc-pV(T+d)Z

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	-0.895
2	C	0.278
3	S	-0.244
4	H	0.430
5	H	0.430

	x	y	z	Total
	0.000	0.000	-1.516	1.516
CHELPG
AIM
ESP

<r²>	66.174
(<r²>)^1/2	8.135

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: HF/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₂CS (Thioketene)