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	hartrees
Energy at 0K	-12.681721
Energy at 298.15K	-12.682179
Nuclear repulsion energy	9.633196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3305	3221	11.90
2	Σ	1235	1203	0.09
3	Π	713	694	101.33
3	Π	712	694	101.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.685
H2	0.000	0.000	-1.763
P3	0.000	0.000	0.900

	C1	H2	P3
C1		1.0788	1.5849
H2	1.0788		2.6637
P3	1.5849	2.6637

Number	Element	Mulliken
1	C	-0.289
2	H	0.216
3	P	0.073

All results from a given calculation for HCP (Phosphaethyne)

using model chemistry: B3LYP/CEP-121G

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	2.677	0.000	-0.002
y	0.000	2.678	-0.005
z	-0.002	-0.005	6.981

<r²>	20.256
(<r²>)^1/2	4.501