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Computed charges for HCCF (Fluoroacetylene)

B3LYP/3-21G

  Charge (e)
Number Element Mulliken chelpg AIM ESP
1 C -0.548     -0.315
2 C -0.389     0.093
3 C -0.309     -0.039
4 O -0.486     -0.360
5 C -0.099     0.078
6 C -0.384     -0.112
7 H 0.203     0.091
8 H 0.186     0.084
9 H 0.188     0.082
10 H 0.188     0.082
11 H 0.186     0.000
12 H 0.186     0.000
13 H 0.171     0.058
14 H 0.171     0.058
15 H 0.200     0.059
16 H 0.200     0.059
17 H 0.168     0.042
18 H 0.168     0.042
The AIM methods may assign some charges to non-nuclear centers, typically at the center of triple bonds. Extra charges listed in the AIM column represent the charge at these non-nuclear centers.

picture of Fluoroacetylene
Mulliken Spin Densities
Number Element Spin Density