return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CP (Carbon monophosphide)

using model chemistry: HF/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-378.508529
Energy at 298.15K-378.507617
Nuclear repulsion energy29.622318
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1016 925 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 507.9 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 462.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/cc-pVTZ
B
0.75401

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.148
P2 0.000 0.000 0.459

Atom - Atom Distances (Å)
  C1 P2
C11.6078
P21.6078

picture of Carbon monophosphide state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.143 0.001 -1.078 -0.101
2 P 0.143 -0.001 1.076 0.101


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.133 0.133
CHELPG        
AIM 0.000 0.000 -2.940 2.940
ESP 0.000 0.000 0.780 0.780


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.165 0.000 0.000
y 0.000 -19.165 0.000
z 0.000 0.000 -17.739
Traceless
 xyz
x -0.713 0.000 0.000
y 0.000 -0.713 0.000
z 0.000 0.000 1.426
Polar
3z2-r22.851
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.290 0.000 0.000
y 0.000 3.290 0.000
z 0.000 0.000 5.790


<r2> (average value of r2) Å2
<r2> 22.751
(<r2>)1/2 4.770