Vibrational Frequencies calculated at B1B95/6-311G*
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 |
3769 |
3613 |
26.30 |
|
|
|
2 |
A |
3631 |
3481 |
27.11 |
|
|
|
3 |
A |
3153 |
3023 |
7.19 |
|
|
|
4 |
A |
3151 |
3020 |
23.94 |
|
|
|
5 |
A |
3070 |
2942 |
9.77 |
|
|
|
6 |
A |
1822 |
1747 |
360.80 |
|
|
|
7 |
A |
1660 |
1592 |
112.79 |
|
|
|
8 |
A |
1507 |
1444 |
13.50 |
|
|
|
9 |
A |
1485 |
1424 |
9.18 |
|
|
|
10 |
A |
1411 |
1352 |
89.43 |
|
|
|
11 |
A |
1362 |
1305 |
93.79 |
|
|
|
12 |
A |
1135 |
1088 |
0.33 |
|
|
|
13 |
A |
1058 |
1014 |
6.85 |
|
|
|
14 |
A |
990 |
949 |
7.99 |
|
|
|
15 |
A |
856 |
820 |
1.87 |
|
|
|
16 |
A |
686 |
657 |
15.53 |
|
|
|
17 |
A |
542 |
520 |
14.20 |
|
|
|
18 |
A |
525 |
504 |
9.53 |
|
|
|
19 |
A |
426 |
409 |
4.34 |
|
|
|
20 |
A |
196 |
188 |
227.86 |
|
|
|
21 |
A |
18 |
17 |
13.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16226.2 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 15554.4 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 B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.733 |
|
|
|
2 |
C |
0.466 |
|
|
|
3 |
N |
-0.792 |
|
|
|
4 |
O |
-0.370 |
|
|
|
5 |
H |
0.252 |
|
|
|
6 |
H |
0.211 |
|
|
|
7 |
H |
0.252 |
|
|
|
8 |
H |
0.359 |
|
|
|
9 |
H |
0.356 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.012 |
-3.790 |
-0.001 |
3.790 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.234 |
2.376 |
0.001 |
y |
2.376 |
-25.609 |
0.001 |
z |
0.001 |
0.001 |
-24.801 |
|
Traceless |
| x | y | z |
x |
4.972 |
2.376 |
0.001 |
y |
2.376 |
-3.092 |
0.001 |
z |
0.001 |
0.001 |
-1.880 |
|
Polar |
3z2-r2 | -3.760 |
x2-y2 | 5.376 |
xy | 2.376 |
xz | 0.001 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.340 |
0.208 |
0.000 |
y |
0.208 |
5.464 |
0.000 |
z |
0.000 |
0.000 |
3.245 |
<r2> (average value of r
2) Å
2
<r2> |
74.571 |
(<r2>)1/2 |
8.635 |