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	hartrees
Energy at 0K	-834.586323
Energy at 298.15K	-834.585928
HF Energy	-834.586323
Nuclear repulsion energy	108.849428

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	675	675	0.00	30.46	0.14	0.24
2	Σ_u	1563	1563	631.40	0.00	0.00	0.00
3	Π_u	401	401	3.58	0.00	0.00	0.00
3	Π_u	401	401	3.58	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	1.556
S3	0.000	0.000	-1.556

	C1	S2	S3
C1		1.5557	1.5557
S2	1.5557		3.1114
S3	1.5557	3.1114

Number	Element	Mulliken
1	C	-0.647
2	S	0.323
3	S	0.323

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

using model chemistry: TPSSh/aug-cc-pVQZ

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>	96.376
(<r²>)^1/2	9.817

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

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

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