Vibrational Frequencies calculated at BLYP/6-31G
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' |
3100 |
3077 |
4.60 |
|
|
|
2 |
A' |
2993 |
2970 |
11.83 |
|
|
|
3 |
A' |
1517 |
1506 |
178.47 |
|
|
|
4 |
A' |
1491 |
1480 |
32.38 |
|
|
|
5 |
A' |
1422 |
1411 |
7.21 |
|
|
|
6 |
A' |
1159 |
1150 |
195.00 |
|
|
|
7 |
A' |
1122 |
1113 |
0.71 |
|
|
|
8 |
A' |
892 |
886 |
35.36 |
|
|
|
9 |
A' |
737 |
731 |
121.34 |
|
|
|
10 |
A' |
554 |
550 |
30.20 |
|
|
|
11 |
A' |
460 |
456 |
16.57 |
|
|
|
12 |
A' |
287 |
285 |
2.22 |
|
|
|
13 |
A" |
3086 |
3063 |
21.92 |
|
|
|
14 |
A" |
1462 |
1451 |
10.63 |
|
|
|
15 |
A" |
1115 |
1106 |
0.03 |
|
|
|
16 |
A" |
638 |
633 |
9.40 |
|
|
|
17 |
A" |
162 |
161 |
4.37 |
|
|
|
18 |
A" |
123 |
123 |
1.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11159.4 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 11074.6 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.379 |
|
|
|
2 |
O |
-0.223 |
|
|
|
3 |
O |
-0.200 |
|
|
|
4 |
O |
-0.297 |
|
|
|
5 |
C |
-0.164 |
|
|
|
6 |
H |
0.172 |
|
|
|
7 |
H |
0.166 |
|
|
|
8 |
H |
0.166 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.791 |
-2.856 |
0.000 |
2.963 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.148 |
0.388 |
0.000 |
y |
0.388 |
-25.644 |
0.000 |
z |
0.000 |
0.000 |
-27.185 |
|
Traceless |
| x | y | z |
x |
-5.733 |
0.388 |
0.000 |
y |
0.388 |
4.023 |
0.000 |
z |
0.000 |
0.000 |
1.711 |
|
Polar |
3z2-r2 | 3.422 |
x2-y2 | -6.504 |
xy | 0.388 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
108.808 |
(<r2>)1/2 |
10.431 |