Vibrational Frequencies calculated at BLYP/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 |
A |
3659 |
3645 |
5.06 |
|
|
|
2 |
A |
3459 |
3445 |
0.34 |
|
|
|
3 |
A |
3380 |
3367 |
1.57 |
|
|
|
4 |
A |
3020 |
3009 |
33.45 |
|
|
|
5 |
A |
2933 |
2921 |
69.60 |
|
|
|
6 |
A |
1630 |
1624 |
22.63 |
|
|
|
7 |
A |
1462 |
1456 |
0.05 |
|
|
|
8 |
A |
1387 |
1382 |
32.55 |
|
|
|
9 |
A |
1350 |
1345 |
2.16 |
|
|
|
10 |
A |
1334 |
1329 |
1.68 |
|
|
|
11 |
A |
1132 |
1128 |
19.12 |
|
|
|
12 |
A |
1054 |
1049 |
26.37 |
|
|
|
13 |
A |
913 |
909 |
240.82 |
|
|
|
14 |
A |
892 |
888 |
1.90 |
|
|
|
15 |
A |
796 |
793 |
154.73 |
|
|
|
16 |
A |
459 |
457 |
46.86 |
|
|
|
17 |
A |
420 |
419 |
102.73 |
|
|
|
18 |
A |
305 |
304 |
58.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14792.1 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 14734.4 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.422 |
|
|
|
2 |
C |
0.024 |
|
|
|
3 |
O |
-0.375 |
|
|
|
4 |
H |
0.184 |
|
|
|
5 |
H |
0.174 |
|
|
|
6 |
H |
0.099 |
|
|
|
7 |
H |
0.114 |
|
|
|
8 |
H |
0.203 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.393 |
-1.087 |
1.246 |
1.700 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.638 |
-1.406 |
-1.827 |
y |
-1.406 |
-17.422 |
-1.321 |
z |
-1.827 |
-1.321 |
-16.929 |
|
Traceless |
| x | y | z |
x |
-6.462 |
-1.406 |
-1.827 |
y |
-1.406 |
2.861 |
-1.321 |
z |
-1.827 |
-1.321 |
3.601 |
|
Polar |
3z2-r2 | 7.203 |
x2-y2 | -6.216 |
xy | -1.406 |
xz | -1.827 |
yz | -1.321 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.182 |
-0.074 |
-0.141 |
y |
-0.074 |
3.756 |
-0.178 |
z |
-0.141 |
-0.178 |
3.712 |
<r2> (average value of r
2) Å
2
<r2> |
50.805 |
(<r2>)1/2 |
7.128 |