Vibrational Frequencies calculated at B1B95/TZVP
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 |
3761 |
3599 |
54.97 |
|
|
|
2 |
A |
1855 |
1775 |
462.13 |
|
|
|
3 |
A |
1436 |
1374 |
67.14 |
|
|
|
4 |
A |
1394 |
1334 |
235.79 |
|
|
|
5 |
A |
1037 |
992 |
35.12 |
|
|
|
6 |
A |
841 |
804 |
137.53 |
|
|
|
7 |
A |
761 |
728 |
11.34 |
|
|
|
8 |
A |
685 |
656 |
12.99 |
|
|
|
9 |
A |
488 |
467 |
19.13 |
|
|
|
10 |
A |
380 |
364 |
75.14 |
|
|
|
11 |
A |
322 |
308 |
23.13 |
|
|
|
12 |
A |
146 |
140 |
12.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6552.7 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 6270.2 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 B1B95/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.250 |
|
|
|
2 |
O |
-0.082 |
|
|
|
3 |
O |
-0.216 |
|
|
|
4 |
O |
-0.131 |
|
|
|
5 |
O |
-0.118 |
|
|
|
6 |
H |
0.297 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.455 |
0.545 |
1.595 |
2.227 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.802 |
-0.840 |
-3.395 |
y |
-0.840 |
-29.895 |
0.649 |
z |
-3.395 |
0.649 |
-24.722 |
|
Traceless |
| x | y | z |
x |
0.507 |
-0.840 |
-3.395 |
y |
-0.840 |
-4.132 |
0.649 |
z |
-3.395 |
0.649 |
3.626 |
|
Polar |
3z2-r2 | 7.251 |
x2-y2 | 3.093 |
xy | -0.840 |
xz | -3.395 |
yz | 0.649 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.739 |
-0.525 |
-0.135 |
y |
-0.525 |
4.354 |
0.063 |
z |
-0.135 |
0.063 |
2.263 |
<r2> (average value of r
2) Å
2
<r2> |
92.925 |
(<r2>)1/2 |
9.640 |