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	hartrees
Energy at 0K	-2837.971356
Energy at 298.15K	-2837.969095
HF Energy	-2837.971356
Nuclear repulsion energy	184.541938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1453	1453	625.64
2	Σ	518	518	0.59
3	Π	360	360	5.74
3	Π	360	360	5.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.589
S2	0.000	0.000	-2.143
Se3	0.000	0.000	1.113

	C1	S2	Se3
C1		1.5542	1.7016
S2	1.5542		3.2559
Se3	1.7016	3.2559

Number	Element	Mulliken
1	C	-0.650
2	S	0.196
3	Se	0.454

All results from a given calculation for SCSe (Carbon sulfide selenide)

using model chemistry: B3LYP/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	6.338	0.000	-0.000
y	0.000	6.339	0.000
z	-0.000	0.000	16.072

<r²>	139.980
(<r²>)^1/2	11.831