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	hartrees
Energy at 0K	-380.042013
Energy at 298.15K	-380.042479
Nuclear repulsion energy	36.990423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3350	3238	13.10
2	Σ	1341	1296	0.14
3	Π	715	691	76.75
3	Π	715	691	76.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.999
H2	0.000	0.000	-2.070
P3	0.000	0.000	0.538

	C1	H2	P3
C1		1.0705	1.5373
H2	1.0705		2.6078
P3	1.5373	2.6078

Number	Element	Mulliken	ESP
1	C	-0.318	-0.441
2	H	0.179	0.294
3	P	0.139	0.147

All results from a given calculation for HCP (Phosphaethyne)

using model chemistry: B3LYP/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	3.348	0.000	-0.014
y	0.000	3.369	0.011
z	-0.014	0.011	6.594

<r²>	26.076
(<r²>)^1/2	5.107