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	hartrees
Energy at 0K	-834.451649
Energy at 298.15K	-834.451268
HF Energy	-834.451649
Nuclear repulsion energy	108.952749

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	683	659	0.00	31.16	0.14	0.24
2	Σ_u	1577	1522	679.81	0.00	0.00	0.00
3	Π_u	405	391	3.52	0.00	0.00	0.00
3	Π_u	405	391	3.52	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	1.554
S3	0.000	0.000	-1.554

	C1	S2	S3
C1		1.5542	1.5542
S2	1.5542		3.1084
S3	1.5542	3.1084

Number	Element	Mulliken
1	C	0.189
2	S	-0.094
3	S	-0.094

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

using model chemistry: B3PW91/aug-cc-pVTZ

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>	96.226
(<r²>)^1/2	9.809

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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