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	hartrees
Energy at 0K	-2837.780912
Energy at 298.15K	-2837.778628
HF Energy	-2837.780912
Nuclear repulsion energy	183.675356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1460	1460	569.70
2	Σ	517	517	0.37
3	Π	345	345	5.47
3	Π	345	345	5.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.587
S2	0.000	0.000	-2.155
Se3	0.000	0.000	1.118

	C1	S2	Se3
C1		1.5683	1.7046
S2	1.5683		3.2730
Se3	1.7046	3.2730

Number	Element	Mulliken
1	C	0.240
2	S	-0.126
3	Se	-0.114

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

using model chemistry: TPSSh/daug-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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	6.264	0.000	-0.000
y	0.000	6.264	0.000
z	-0.000	0.000	15.930

<r²>	141.073
(<r²>)^1/2	11.877