Vibrational Frequencies calculated at mPW1PW91/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 |
3713 |
3558 |
33.96 |
|
|
|
2 |
A |
3662 |
3510 |
40.12 |
|
|
|
3 |
A |
3591 |
3441 |
18.66 |
|
|
|
4 |
A |
3166 |
3034 |
13.50 |
|
|
|
5 |
A |
3091 |
2962 |
37.04 |
|
|
|
6 |
A |
3031 |
2904 |
48.21 |
|
|
|
7 |
A |
1846 |
1769 |
455.85 |
|
|
|
8 |
A |
1614 |
1547 |
161.40 |
|
|
|
9 |
A |
1507 |
1445 |
102.96 |
|
|
|
10 |
A |
1490 |
1428 |
47.86 |
|
|
|
11 |
A |
1467 |
1406 |
9.01 |
|
|
|
12 |
A |
1448 |
1388 |
7.62 |
|
|
|
13 |
A |
1410 |
1351 |
75.33 |
|
|
|
14 |
A |
1216 |
1165 |
8.28 |
|
|
|
15 |
A |
1152 |
1104 |
28.93 |
|
|
|
16 |
A |
1140 |
1093 |
0.38 |
|
|
|
17 |
A |
1083 |
1038 |
26.89 |
|
|
|
18 |
A |
908 |
870 |
4.80 |
|
|
|
19 |
A |
794 |
761 |
56.14 |
|
|
|
20 |
A |
615 |
590 |
34.91 |
|
|
|
21 |
A |
576 |
552 |
141.39 |
|
|
|
22 |
A |
547 |
524 |
16.37 |
|
|
|
23 |
A |
489 |
469 |
45.51 |
|
|
|
24 |
A |
394 |
378 |
91.51 |
|
|
|
25 |
A |
274 |
263 |
3.01 |
|
|
|
26 |
A |
150 |
144 |
5.47 |
|
|
|
27 |
A |
104 |
99 |
3.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20239.1 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 19395.1 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 mPW1PW91/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.003 |
|
|
|
2 |
H |
0.048 |
|
|
|
3 |
H |
0.056 |
|
|
|
4 |
H |
0.056 |
|
|
|
5 |
H |
0.113 |
|
|
|
6 |
N |
-0.224 |
|
|
|
7 |
C |
0.219 |
|
|
|
8 |
H |
0.103 |
|
|
|
9 |
H |
0.116 |
|
|
|
10 |
N |
-0.168 |
|
|
|
11 |
O |
-0.316 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.268 |
1.910 |
-0.643 |
3.839 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.897 |
5.136 |
-0.882 |
y |
5.136 |
-26.055 |
-2.043 |
z |
-0.882 |
-2.043 |
-30.958 |
|
Traceless |
| x | y | z |
x |
-2.390 |
5.136 |
-0.882 |
y |
5.136 |
4.872 |
-2.043 |
z |
-0.882 |
-2.043 |
-2.482 |
|
Polar |
3z2-r2 | -4.964 |
x2-y2 | -4.841 |
xy | 5.136 |
xz | -0.882 |
yz | -2.043 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
117.957 |
(<r2>)1/2 |
10.861 |