Vibrational Frequencies calculated at mPW1PW91/6-31G**
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 |
3800 |
3616 |
40.72 |
|
|
|
2 |
A |
3655 |
3478 |
37.47 |
|
|
|
3 |
A |
3186 |
3032 |
13.44 |
|
|
|
4 |
A |
3167 |
3014 |
24.61 |
|
|
|
5 |
A |
3107 |
2956 |
16.15 |
|
|
|
6 |
A |
3088 |
2938 |
21.90 |
|
|
|
7 |
A |
3063 |
2914 |
20.18 |
|
|
|
8 |
A |
1841 |
1751 |
280.93 |
|
|
|
9 |
A |
1635 |
1556 |
130.38 |
|
|
|
10 |
A |
1519 |
1446 |
11.03 |
|
|
|
11 |
A |
1508 |
1435 |
7.43 |
|
|
|
12 |
A |
1482 |
1410 |
5.69 |
|
|
|
13 |
A |
1436 |
1366 |
33.58 |
|
|
|
14 |
A |
1423 |
1354 |
52.87 |
|
|
|
15 |
A |
1303 |
1240 |
72.17 |
|
|
|
16 |
A |
1294 |
1231 |
9.75 |
|
|
|
17 |
A |
1135 |
1080 |
1.27 |
|
|
|
18 |
A |
1107 |
1054 |
0.25 |
|
|
|
19 |
A |
1080 |
1028 |
1.83 |
|
|
|
20 |
A |
1016 |
967 |
4.49 |
|
|
|
21 |
A |
826 |
786 |
11.02 |
|
|
|
22 |
A |
804 |
765 |
3.72 |
|
|
|
23 |
A |
660 |
628 |
6.51 |
|
|
|
24 |
A |
605 |
575 |
10.12 |
|
|
|
25 |
A |
509 |
484 |
6.26 |
|
|
|
26 |
A |
441 |
419 |
3.57 |
|
|
|
27 |
A |
260 |
248 |
10.46 |
|
|
|
28 |
A |
205 |
195 |
0.63 |
|
|
|
29 |
A |
145 |
138 |
231.12 |
|
|
|
30 |
A |
40 |
38 |
2.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22669.0 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 21569.5 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 mPW1PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.298 |
|
|
|
2 |
H |
0.288 |
|
|
|
3 |
N |
-0.661 |
|
|
|
4 |
O |
-0.512 |
|
|
|
5 |
C |
0.595 |
|
|
|
6 |
H |
0.160 |
|
|
|
7 |
H |
0.135 |
|
|
|
8 |
C |
-0.346 |
|
|
|
9 |
H |
0.124 |
|
|
|
10 |
H |
0.144 |
|
|
|
11 |
H |
0.163 |
|
|
|
12 |
C |
-0.388 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.976 |
-3.522 |
0.026 |
3.655 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.801 |
2.632 |
0.334 |
y |
2.632 |
-32.187 |
-0.212 |
z |
0.334 |
-0.212 |
-30.823 |
|
Traceless |
| x | y | z |
x |
6.704 |
2.632 |
0.334 |
y |
2.632 |
-4.375 |
-0.212 |
z |
0.334 |
-0.212 |
-2.329 |
|
Polar |
3z2-r2 | -4.658 |
x2-y2 | 7.385 |
xy | 2.632 |
xz | 0.334 |
yz | -0.212 |
|
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> |
127.073 |
(<r2>)1/2 |
11.273 |