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	hartrees
Energy at 0K	-380.030592
Energy at 298.15K	-380.031053
Nuclear repulsion energy	36.925684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3348	3235	9.55
2	Σ	1343	1298	0.52
3	Π	714	690	88.27
3	Π	714	690	88.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.001
H2	0.000	0.000	-2.075
P3	0.000	0.000	0.539

	C1	H2	P3
C1		1.0743	1.5396
H2	1.0743		2.6139
P3	1.5396	2.6139

Number	Element	Mulliken	ESP
1	C	-0.508	-0.432
2	H	0.237	0.290
3	P	0.271	0.142

All results from a given calculation for HCP (Phosphaethyne)

using model chemistry: B3LYP/6-311G*

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	2.551	-0.000	0.000
y	-0.000	2.550	0.000
z	0.000	0.000	6.473

<r²>	26.301
(<r²>)^1/2	5.128