Vibrational Frequencies calculated at BLYP/aug-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 |
A' |
3657 |
3644 |
32.37 |
68.19 |
0.20 |
0.33 |
2 |
A' |
3315 |
3304 |
3.96 |
135.74 |
0.08 |
0.14 |
3 |
A' |
1608 |
1602 |
13.48 |
5.14 |
0.53 |
0.69 |
4 |
A' |
1346 |
1341 |
20.89 |
3.78 |
0.12 |
0.22 |
5 |
A' |
1117 |
1113 |
110.41 |
1.57 |
0.06 |
0.11 |
6 |
A' |
834 |
831 |
12.05 |
11.26 |
0.24 |
0.39 |
7 |
A" |
3390 |
3379 |
0.80 |
61.74 |
0.75 |
0.86 |
8 |
A" |
1270 |
1266 |
0.01 |
2.53 |
0.75 |
0.86 |
9 |
A" |
388 |
387 |
153.14 |
0.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8462.2 cm
-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 8433.4 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 BLYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.160 |
|
|
|
2 |
O |
-0.332 |
|
|
|
3 |
H |
0.190 |
|
|
|
4 |
H |
0.151 |
|
|
|
5 |
H |
0.151 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.143 |
0.587 |
0.000 |
0.604 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.699 |
3.736 |
0.000 |
y |
3.736 |
-13.244 |
0.000 |
z |
0.000 |
0.000 |
-12.141 |
|
Traceless |
| x | y | z |
x |
0.993 |
3.736 |
0.000 |
y |
3.736 |
-1.324 |
0.000 |
z |
0.000 |
0.000 |
0.331 |
|
Polar |
3z2-r2 | 0.662 |
x2-y2 | 1.545 |
xy | 3.736 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.926 |
0.259 |
0.000 |
y |
0.259 |
3.517 |
0.000 |
z |
0.000 |
0.000 |
2.709 |
<r2> (average value of r
2) Å
2
<r2> |
21.600 |
(<r2>)1/2 |
4.648 |