Vibrational Frequencies calculated at BLYP/aug-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 |
3648 |
3641 |
11.51 |
|
|
|
2 |
A |
3472 |
3466 |
1.92 |
|
|
|
3 |
A |
3385 |
3379 |
1.94 |
|
|
|
4 |
A |
3038 |
3033 |
23.28 |
|
|
|
5 |
A |
2962 |
2956 |
49.81 |
|
|
|
6 |
A |
1604 |
1601 |
22.63 |
|
|
|
7 |
A |
1433 |
1430 |
0.26 |
|
|
|
8 |
A |
1359 |
1357 |
27.09 |
|
|
|
9 |
A |
1331 |
1328 |
2.76 |
|
|
|
10 |
A |
1302 |
1299 |
3.10 |
|
|
|
11 |
A |
1113 |
1111 |
31.49 |
|
|
|
12 |
A |
1052 |
1050 |
29.03 |
|
|
|
13 |
A |
890 |
888 |
234.36 |
|
|
|
14 |
A |
877 |
875 |
1.21 |
|
|
|
15 |
A |
752 |
750 |
145.96 |
|
|
|
16 |
A |
450 |
449 |
41.27 |
|
|
|
17 |
A |
388 |
387 |
75.70 |
|
|
|
18 |
A |
260 |
259 |
67.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14657.2 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 14629.4 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.078 |
|
|
|
2 |
C |
1.233 |
|
|
|
3 |
O |
-0.343 |
|
|
|
4 |
H |
-0.104 |
|
|
|
5 |
H |
-0.122 |
|
|
|
6 |
H |
-0.373 |
|
|
|
7 |
H |
-0.424 |
|
|
|
8 |
H |
0.054 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.477 |
-0.897 |
1.219 |
1.587 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.308 |
-1.584 |
-2.023 |
y |
-1.584 |
-18.270 |
-1.403 |
z |
-2.023 |
-1.403 |
-17.410 |
|
Traceless |
| x | y | z |
x |
-6.467 |
-1.584 |
-2.023 |
y |
-1.584 |
2.589 |
-1.403 |
z |
-2.023 |
-1.403 |
3.878 |
|
Polar |
3z2-r2 | 7.756 |
x2-y2 | -6.038 |
xy | -1.584 |
xz | -2.023 |
yz | -1.403 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.748 |
0.094 |
-0.085 |
y |
0.094 |
4.892 |
-0.045 |
z |
-0.085 |
-0.045 |
4.525 |
<r2> (average value of r
2) Å
2
<r2> |
51.592 |
(<r2>)1/2 |
7.183 |