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	hartrees
Energy at 0K	-834.573182
Energy at 298.15K	-834.572784
HF Energy	-834.573182
Nuclear repulsion energy	108.732198

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	674	674	0.00	31.78	0.14	0.24
2	Σ_u	1550	1550	685.86	0.00	0.00	0.00
3	Π_u	403	403	3.53	0.00	0.00	0.00
3	Π_u	403	403	3.53	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	1.557
S3	0.000	0.000	-1.557

	C1	S2	S3
C1		1.5574	1.5574
S2	1.5574		3.1147
S3	1.5574	3.1147

Number	Element	Mulliken
1	C	-0.698
2	S	0.349
3	S	0.349

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

using model chemistry: B3LYPultrafine/daug-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>	96.734
(<r²>)^1/2	9.835

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

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