Vibrational Frequencies calculated at B3LYP/aug-cc-pVQZ
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' |
3279 |
3177 |
0.05 |
122.24 |
0.10 |
0.18 |
2 |
A' |
3256 |
3155 |
0.14 |
57.13 |
0.63 |
0.77 |
3 |
A' |
3233 |
3133 |
0.78 |
88.45 |
0.35 |
0.52 |
4 |
A' |
1597 |
1548 |
10.95 |
3.45 |
0.02 |
0.03 |
5 |
A' |
1460 |
1414 |
30.85 |
41.38 |
0.19 |
0.32 |
6 |
A' |
1404 |
1360 |
6.70 |
3.48 |
0.08 |
0.15 |
7 |
A' |
1252 |
1213 |
5.70 |
16.61 |
0.08 |
0.15 |
8 |
A' |
1152 |
1116 |
21.76 |
5.29 |
0.24 |
0.39 |
9 |
A' |
1120 |
1085 |
10.79 |
12.28 |
0.08 |
0.14 |
10 |
A' |
1044 |
1011 |
6.42 |
2.21 |
0.52 |
0.69 |
11 |
A' |
937 |
908 |
11.09 |
2.46 |
0.70 |
0.82 |
12 |
A' |
921 |
893 |
1.51 |
0.67 |
0.59 |
0.74 |
13 |
A' |
875 |
847 |
23.82 |
6.18 |
0.13 |
0.23 |
14 |
A" |
924 |
895 |
5.10 |
0.32 |
0.75 |
0.86 |
15 |
A" |
888 |
860 |
0.18 |
0.69 |
0.75 |
0.86 |
16 |
A" |
786 |
762 |
62.11 |
0.15 |
0.75 |
0.86 |
17 |
A" |
650 |
630 |
2.46 |
0.15 |
0.75 |
0.86 |
18 |
A" |
610 |
591 |
12.68 |
0.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12693.6 cm
-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 12298.9 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 B3LYP/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.698 |
|
|
|
2 |
C |
-0.070 |
|
|
|
3 |
C |
-0.086 |
|
|
|
4 |
N |
-0.290 |
|
|
|
5 |
O |
-0.498 |
|
|
|
6 |
H |
0.501 |
|
|
|
7 |
H |
0.541 |
|
|
|
8 |
H |
0.600 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.615 |
1.507 |
0.000 |
3.018 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.896 |
-2.696 |
0.000 |
y |
-2.696 |
-25.487 |
0.000 |
z |
0.000 |
0.000 |
-30.268 |
|
Traceless |
| x | y | z |
x |
-1.019 |
-2.696 |
0.000 |
y |
-2.696 |
4.095 |
0.000 |
z |
0.000 |
0.000 |
-3.077 |
|
Polar |
3z2-r2 | -6.153 |
x2-y2 | -3.409 |
xy | -2.696 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.142 |
-0.085 |
0.000 |
y |
-0.085 |
7.818 |
0.000 |
z |
0.000 |
0.000 |
4.533 |
<r2> (average value of r
2) Å
2
<r2> |
76.815 |
(<r2>)1/2 |
8.764 |