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	hartrees
Energy at 0K	-834.177494
Energy at 298.15K	-834.177095
HF Energy	-834.177494
Nuclear repulsion energy	108.300834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	688	662	0.00	31.57	0.15	0.26
2	Σ_u	1592	1531	702.11	0.00	0.00	0.00
3	Π_u	394	379	3.02	0.00	0.00	0.00
3	Π_u	394	379	3.02	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
S2	0.000	0.000	1.564
S3	0.000	0.000	-1.564

	C1	S2	S3
C1		1.5636	1.5636
S2	1.5636		3.1272
S3	1.5636	3.1272

Number	Element	Mulliken
1	C	-0.304
2	S	0.152
3	S	0.152

All results from a given calculation for CS₂ (Carbon disulfide)

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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<r²>	97.307
(<r²>)^1/2	9.864

All results from a given calculation for CS2 (Carbon disulfide)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CS₂ (Carbon disulfide)