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	hartrees
Energy at 0K	-2837.980886
Energy at 298.15K	-2837.978630
HF Energy	-2837.980886
Nuclear repulsion energy	184.780023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1454	1409	627.93
2	Σ	518	502	0.61
3	Π	360	349	5.88
3	Π	360	349	5.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.589
S2	0.000	0.000	-2.140
Se3	0.000	0.000	1.111

	C1	S2	Se3
C1		1.5511	1.7003
S2	1.5511		3.2514
Se3	1.7003	3.2514

Number	Element	Mulliken
1	C	-0.775
2	S	0.444
3	Se	0.331

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	6.334	0.000	0.000
y	0.000	6.334	-0.000
z	0.000	-0.000	16.050

<r²>	139.639
(<r²>)^1/2	11.817