Vibrational Frequencies calculated at SVWN/6-311G**
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 |
3203 |
3170 |
3.54 |
96.97 |
0.11 |
0.20 |
2 |
A1 |
1440 |
1425 |
10.34 |
15.17 |
0.32 |
0.49 |
3 |
A1 |
1331 |
1317 |
5.22 |
13.51 |
0.12 |
0.22 |
4 |
A1 |
1056 |
1045 |
17.72 |
5.76 |
0.61 |
0.76 |
5 |
A1 |
1040 |
1029 |
1.03 |
10.00 |
0.16 |
0.28 |
6 |
A1 |
913 |
903 |
21.79 |
4.79 |
0.14 |
0.25 |
7 |
A2 |
869 |
860 |
0.00 |
0.91 |
0.75 |
0.86 |
8 |
A2 |
655 |
648 |
0.00 |
0.22 |
0.75 |
0.86 |
9 |
B1 |
824 |
816 |
45.32 |
0.37 |
0.75 |
0.86 |
10 |
B1 |
670 |
663 |
0.99 |
0.42 |
0.75 |
0.86 |
11 |
B2 |
3190 |
3157 |
2.97 |
56.29 |
0.75 |
0.86 |
12 |
B2 |
1554 |
1538 |
0.02 |
0.01 |
0.75 |
0.86 |
13 |
B2 |
1144 |
1133 |
7.59 |
0.70 |
0.75 |
0.86 |
14 |
B2 |
957 |
947 |
15.18 |
4.83 |
0.75 |
0.86 |
15 |
B2 |
840 |
831 |
13.58 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9842.4 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 9740.0 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 SVWN/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.085 |
|
|
|
2 |
N |
-0.080 |
|
|
|
3 |
N |
-0.080 |
|
|
|
4 |
C |
-0.047 |
|
|
|
5 |
C |
-0.047 |
|
|
|
6 |
H |
0.169 |
|
|
|
7 |
H |
0.169 |
|
|
|
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 |
-3.300 |
3.300 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.479 |
0.000 |
0.000 |
y |
0.000 |
-29.891 |
0.000 |
z |
0.000 |
0.000 |
-25.417 |
|
Traceless |
| x | y | z |
x |
-0.825 |
0.000 |
0.000 |
y |
0.000 |
-2.943 |
0.000 |
z |
0.000 |
0.000 |
3.768 |
|
Polar |
3z2-r2 | 7.536 |
x2-y2 | 1.412 |
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 |
2.730 |
0.000 |
0.000 |
y |
0.000 |
5.922 |
0.000 |
z |
0.000 |
0.000 |
5.841 |
<r2> (average value of r
2) Å
2
<r2> |
71.736 |
(<r2>)1/2 |
8.470 |