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	hartrees
Energy at 0K	-834.530430
Energy at 298.15K	-834.530023
HF Energy	-834.530430
Nuclear repulsion energy	107.894177

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	673	653	0.00	21.62	0.28	0.44
2	Σ_u	1563	1516	587.46	0.00	0.00	0.00
3	Π_u	396	384	1.18	0.00	0.00	0.00
3	Π_u	396	384	1.18	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	1.569
S3	0.000	0.000	-1.569

	C1	S2	S3
C1		1.5695	1.5695
S2	1.5695		3.1389
S3	1.5695	3.1389

Number	Element	Mulliken
1	C	0.014
2	S	-0.007
3	S	-0.007

All results from a given calculation for (Carbon disulfide)

using model chemistry: B3LYPultrafine/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>	97.686
(<r²>)^1/2	9.884