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	hartrees
Energy at 0K	-834.535528
Energy at 298.15K	-834.535107
HF Energy	-834.535528
Nuclear repulsion energy	107.850856

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	671	651	0.00	32.02	0.15	0.27
2	Σ_u	1549	1503	667.39	0.00	0.00	0.00
3	Π_u	387	376	3.15	0.00	0.00	0.00
3	Π_u	387	376	3.15	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	1.570
S3	0.000	0.000	-1.570

	C1	S2	S3
C1		1.5701	1.5701
S2	1.5701		3.1402
S3	1.5701	3.1402

Number	Element	Mulliken
1	C	-0.307
2	S	0.153
3	S	0.153

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

using model chemistry: B3LYPultrafine/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>	98.093
(<r²>)^1/2	9.904

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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