Vibrational Frequencies calculated at B3PW91/3-21G*
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 |
3587 |
3442 |
1.41 |
|
|
|
2 |
A |
3498 |
3356 |
2.79 |
|
|
|
3 |
A |
3480 |
3339 |
0.30 |
|
|
|
4 |
A |
3136 |
3008 |
30.10 |
|
|
|
5 |
A |
3032 |
2909 |
72.46 |
|
|
|
6 |
A |
1725 |
1655 |
27.11 |
|
|
|
7 |
A |
1544 |
1482 |
0.88 |
|
|
|
8 |
A |
1431 |
1373 |
20.43 |
|
|
|
9 |
A |
1409 |
1351 |
1.08 |
|
|
|
10 |
A |
1375 |
1320 |
6.85 |
|
|
|
11 |
A |
1172 |
1124 |
27.26 |
|
|
|
12 |
A |
1107 |
1062 |
42.22 |
|
|
|
13 |
A |
942 |
904 |
175.92 |
|
|
|
14 |
A |
900 |
863 |
6.45 |
|
|
|
15 |
A |
636 |
610 |
240.77 |
|
|
|
16 |
A |
452 |
434 |
69.76 |
|
|
|
17 |
A |
433 |
415 |
153.04 |
|
|
|
18 |
A |
322 |
309 |
97.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15089.8 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 14477.1 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.720 |
|
|
|
2 |
C |
-0.066 |
|
|
|
3 |
O |
-0.563 |
|
|
|
4 |
H |
0.295 |
|
|
|
5 |
H |
0.284 |
|
|
|
6 |
H |
0.203 |
|
|
|
7 |
H |
0.241 |
|
|
|
8 |
H |
0.326 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.839 |
-1.340 |
1.351 |
2.079 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.677 |
-1.621 |
-1.985 |
y |
-1.621 |
-16.576 |
-1.375 |
z |
-1.985 |
-1.375 |
-16.221 |
|
Traceless |
| x | y | z |
x |
-6.278 |
-1.621 |
-1.985 |
y |
-1.621 |
2.873 |
-1.375 |
z |
-1.985 |
-1.375 |
3.405 |
|
Polar |
3z2-r2 | 6.810 |
x2-y2 | -6.101 |
xy | -1.621 |
xz | -1.985 |
yz | -1.375 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.110 |
-0.101 |
-0.080 |
y |
-0.101 |
2.735 |
-0.267 |
z |
-0.080 |
-0.267 |
2.983 |
<r2> (average value of r
2) Å
2
<r2> |
50.880 |
(<r2>)1/2 |
7.133 |