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 |
3618 |
3604 |
19.87 |
|
|
|
2 |
A |
3484 |
3471 |
15.22 |
|
|
|
3 |
A |
3041 |
3029 |
13.88 |
|
|
|
4 |
A |
3036 |
3024 |
19.86 |
|
|
|
5 |
A |
2969 |
2957 |
12.52 |
|
|
|
6 |
A |
1710 |
1704 |
298.70 |
|
|
|
7 |
A |
1576 |
1570 |
81.03 |
|
|
|
8 |
A |
1455 |
1449 |
7.89 |
|
|
|
9 |
A |
1438 |
1432 |
7.71 |
|
|
|
10 |
A |
1359 |
1354 |
30.92 |
|
|
|
11 |
A |
1289 |
1284 |
140.24 |
|
|
|
12 |
A |
1087 |
1083 |
0.25 |
|
|
|
13 |
A |
1023 |
1019 |
3.68 |
|
|
|
14 |
A |
948 |
945 |
10.99 |
|
|
|
15 |
A |
800 |
797 |
3.97 |
|
|
|
16 |
A |
659 |
657 |
10.05 |
|
|
|
17 |
A |
526 |
524 |
12.18 |
|
|
|
18 |
A |
507 |
505 |
7.86 |
|
|
|
19 |
A |
417 |
416 |
4.14 |
|
|
|
20 |
A |
152 |
152 |
177.66 |
|
|
|
21 |
A |
23 |
23 |
13.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15559.1 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 15498.4 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 |
C |
-0.307 |
|
|
|
2 |
C |
0.263 |
|
|
|
3 |
N |
-0.415 |
|
|
|
4 |
O |
-0.327 |
|
|
|
5 |
H |
0.133 |
|
|
|
6 |
H |
0.090 |
|
|
|
7 |
H |
0.133 |
|
|
|
8 |
H |
0.219 |
|
|
|
9 |
H |
0.213 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.022 |
-3.637 |
0.045 |
3.638 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.814 |
-2.369 |
0.049 |
y |
-2.369 |
-25.948 |
-0.061 |
z |
0.049 |
-0.061 |
-25.030 |
|
Traceless |
| x | y | z |
x |
4.675 |
-2.369 |
0.049 |
y |
-2.369 |
-3.026 |
-0.061 |
z |
0.049 |
-0.061 |
-1.649 |
|
Polar |
3z2-r2 | -3.297 |
x2-y2 | 5.134 |
xy | -2.369 |
xz | 0.049 |
yz | -0.061 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.931 |
-0.251 |
0.003 |
y |
-0.251 |
5.861 |
-0.001 |
z |
0.003 |
-0.001 |
3.429 |
<r2> (average value of r
2) Å
2
<r2> |
76.481 |
(<r2>)1/2 |
8.745 |