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	hartrees
Energy at 0K	-475.329525
Energy at 298.15K
HF Energy	-475.329525
Nuclear repulsion energy	78.463331

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	3174	3052	31.78	199.89	0.10	0.18
2	A₁	1852	1781	431.39	21.02	0.22	0.36
3	A₁	1351	1299	1.41	16.39	0.57	0.73
4	A₁	873	840	15.49	40.16	0.15	0.26
5	B₁	720	693	80.22	4.30	0.75	0.86
6	B₁	413	397	6.94	0.17	0.75	0.86
7	B₂	3269	3144	5.81	95.98	0.75	0.86
8	B₂	909	875	0.29	0.23	0.75	0.86
9	B₂	355	341	2.50	0.04	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.762
C2	0.000	-0.450
S3	0.000	1.118
H4	0.940	-2.314
H5	-0.940	-2.314

	C1	C2	S3	H4	H5
C1		1.3122	2.8801	1.0901	1.0901
C2	1.3122		1.5679	2.0879	2.0879
S3	2.8801	1.5679		3.5587	3.5587
H4	1.0901	2.0879	3.5587		1.8797
H5	1.0901	2.0879	3.5587	1.8797

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	180.000		C2	C1	H4	120.437
C2	C1	H5	120.437		H4	C1	H5	119.127

All results from a given calculation for CH₂CS (Thioketene)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	0.494
2	C	-0.029
3	S	-0.000
4	H	-0.233
5	H	-0.233

	x	y	z	Total
	0.000	0.000	-1.198	1.198
CHELPG
AIM
ESP

<r²>	67.462
(<r²>)^1/2	8.214

All results from a given calculation for CH2CS (Thioketene)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CS (Thioketene)