Vibrational Frequencies calculated at B3PW91/6-311G*
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 |
3758 |
3618 |
25.69 |
|
|
|
2 |
A |
3622 |
3487 |
25.26 |
|
|
|
3 |
A |
3140 |
3022 |
7.33 |
|
|
|
4 |
A |
3137 |
3020 |
23.77 |
|
|
|
5 |
A |
3058 |
2944 |
10.10 |
|
|
|
6 |
A |
1810 |
1742 |
357.23 |
|
|
|
7 |
A |
1660 |
1598 |
106.73 |
|
|
|
8 |
A |
1506 |
1450 |
13.20 |
|
|
|
9 |
A |
1485 |
1430 |
9.63 |
|
|
|
10 |
A |
1410 |
1357 |
79.18 |
|
|
|
11 |
A |
1359 |
1309 |
107.36 |
|
|
|
12 |
A |
1136 |
1094 |
0.22 |
|
|
|
13 |
A |
1060 |
1020 |
7.36 |
|
|
|
14 |
A |
991 |
954 |
8.14 |
|
|
|
15 |
A |
851 |
820 |
2.04 |
|
|
|
16 |
A |
687 |
661 |
15.74 |
|
|
|
17 |
A |
544 |
524 |
13.78 |
|
|
|
18 |
A |
527 |
507 |
10.12 |
|
|
|
19 |
A |
431 |
415 |
4.62 |
|
|
|
20 |
A |
207 |
199 |
232.27 |
|
|
|
21 |
A |
18 |
17 |
11.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16197.7 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 15593.5 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.739 |
|
|
|
2 |
C |
0.473 |
|
|
|
3 |
N |
-0.799 |
|
|
|
4 |
O |
-0.377 |
|
|
|
5 |
H |
0.254 |
|
|
|
6 |
H |
0.214 |
|
|
|
7 |
H |
0.254 |
|
|
|
8 |
H |
0.361 |
|
|
|
9 |
H |
0.359 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.010 |
-3.813 |
0.002 |
3.813 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.199 |
-2.386 |
0.002 |
y |
-2.386 |
-25.633 |
-0.002 |
z |
0.002 |
-0.002 |
-24.821 |
|
Traceless |
| x | y | z |
x |
5.028 |
-2.386 |
0.002 |
y |
-2.386 |
-3.123 |
-0.002 |
z |
0.002 |
-0.002 |
-1.905 |
|
Polar |
3z2-r2 | -3.810 |
x2-y2 | 5.434 |
xy | -2.386 |
xz | 0.002 |
yz | -0.002 |
|
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> |
74.897 |
(<r2>)1/2 |
8.654 |