Vibrational Frequencies calculated at mPW1PW91/cc-pVDZ
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' |
3207 |
3073 |
3.09 |
|
|
|
2 |
A' |
3080 |
2951 |
13.96 |
|
|
|
3 |
A' |
1825 |
1749 |
401.26 |
|
|
|
4 |
A' |
1481 |
1419 |
0.10 |
|
|
|
5 |
A' |
1455 |
1394 |
94.24 |
|
|
|
6 |
A' |
1381 |
1323 |
161.94 |
|
|
|
7 |
A' |
1189 |
1140 |
1.24 |
|
|
|
8 |
A' |
1071 |
1027 |
100.23 |
|
|
|
9 |
A' |
906 |
868 |
178.54 |
|
|
|
10 |
A' |
695 |
666 |
16.85 |
|
|
|
11 |
A' |
601 |
576 |
1.61 |
|
|
|
12 |
A' |
352 |
337 |
3.04 |
|
|
|
13 |
A" |
3180 |
3047 |
12.00 |
|
|
|
14 |
A" |
1450 |
1389 |
10.29 |
|
|
|
15 |
A" |
1161 |
1113 |
0.57 |
|
|
|
16 |
A" |
800 |
766 |
18.96 |
|
|
|
17 |
A" |
208 |
200 |
0.94 |
|
|
|
18 |
A" |
150 |
144 |
1.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12095.1 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 11590.7 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 mPW1PW91/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.420 |
|
|
|
2 |
O |
-0.239 |
|
|
|
3 |
O |
-0.221 |
|
|
|
4 |
O |
-0.242 |
|
|
|
5 |
C |
0.066 |
|
|
|
6 |
H |
0.075 |
|
|
|
7 |
H |
0.071 |
|
|
|
8 |
H |
0.071 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.382 |
-3.014 |
0.000 |
3.038 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.095 |
0.078 |
0.000 |
y |
0.078 |
-26.060 |
0.000 |
z |
0.000 |
0.000 |
-26.434 |
|
Traceless |
| x | y | z |
x |
-4.848 |
0.078 |
0.000 |
y |
0.078 |
2.704 |
0.000 |
z |
0.000 |
0.000 |
2.144 |
|
Polar |
3z2-r2 | 4.287 |
x2-y2 | -5.034 |
xy | 0.078 |
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> |
98.825 |
(<r2>)1/2 |
9.941 |