Vibrational Frequencies calculated at HF/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
793 |
722 |
0.00 |
31.52 |
0.09 |
0.16 |
2 |
A1' |
663 |
604 |
0.00 |
19.27 |
0.17 |
0.29 |
3 |
A2' |
904 |
823 |
0.00 |
0.00 |
0.00 |
0.00 |
4 |
A2" |
400 |
364 |
12.52 |
0.00 |
0.00 |
0.00 |
5 |
E' |
1320 |
1201 |
723.84 |
0.34 |
0.75 |
0.86 |
5 |
E' |
1320 |
1201 |
723.84 |
0.34 |
0.75 |
0.86 |
6 |
E' |
822 |
748 |
49.31 |
3.90 |
0.75 |
0.86 |
6 |
E' |
822 |
748 |
49.31 |
3.90 |
0.75 |
0.86 |
7 |
E' |
429 |
390 |
33.62 |
4.70 |
0.75 |
0.86 |
7 |
E' |
429 |
390 |
33.62 |
4.70 |
0.75 |
0.86 |
8 |
E" |
168 |
153 |
0.00 |
0.11 |
0.75 |
0.86 |
8 |
E" |
168 |
153 |
0.00 |
0.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4118.5 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 3748.2 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.509 |
|
|
|
2 |
N |
-0.509 |
|
|
|
3 |
N |
-0.509 |
|
|
|
4 |
P |
0.509 |
|
|
|
5 |
P |
0.509 |
|
|
|
6 |
P |
0.509 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-59.403 |
0.000 |
0.000 |
y |
0.000 |
-59.403 |
0.000 |
z |
0.000 |
0.000 |
-49.768 |
|
Traceless |
| x | y | z |
x |
-4.818 |
0.000 |
0.000 |
y |
0.000 |
-4.818 |
0.000 |
z |
0.000 |
0.000 |
9.635 |
|
Polar |
3z2-r2 | 19.270 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.941 |
0.000 |
0.000 |
y |
0.000 |
11.941 |
0.000 |
z |
0.000 |
0.000 |
7.623 |
<r2> (average value of r
2) Å
2
<r2> |
209.069 |
(<r2>)1/2 |
14.459 |