Vibrational Frequencies calculated at B3LYP/CEP-121G*
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 |
3632 |
3521 |
58.62 |
|
|
|
2 |
A |
3619 |
3508 |
22.11 |
|
|
|
3 |
A |
3523 |
3415 |
18.38 |
|
|
|
4 |
A |
1682 |
1631 |
118.92 |
|
|
|
5 |
A |
1593 |
1544 |
164.79 |
|
|
|
6 |
A |
1472 |
1427 |
27.85 |
|
|
|
7 |
A |
1378 |
1335 |
19.54 |
|
|
|
8 |
A |
1281 |
1242 |
10.91 |
|
|
|
9 |
A |
1127 |
1092 |
11.01 |
|
|
|
10 |
A |
1103 |
1069 |
15.92 |
|
|
|
11 |
A |
1054 |
1022 |
14.63 |
|
|
|
12 |
A |
1001 |
970 |
18.17 |
|
|
|
13 |
A |
988 |
958 |
7.92 |
|
|
|
14 |
A |
771 |
747 |
146.21 |
|
|
|
15 |
A |
717 |
695 |
1.85 |
|
|
|
16 |
A |
702 |
681 |
11.28 |
|
|
|
17 |
A |
672 |
651 |
160.66 |
|
|
|
18 |
A |
485 |
470 |
80.96 |
|
|
|
19 |
A |
377 |
365 |
9.25 |
|
|
|
20 |
A |
297 |
288 |
4.92 |
|
|
|
21 |
A |
253 |
245 |
53.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13862.9 cm
-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 13438.7 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.168 |
|
|
|
2 |
H |
0.366 |
|
|
|
3 |
N |
-0.183 |
|
|
|
4 |
N |
-0.074 |
|
|
|
5 |
N |
-0.081 |
|
|
|
6 |
N |
-0.034 |
|
|
|
7 |
H |
0.337 |
|
|
|
8 |
H |
0.355 |
|
|
|
9 |
N |
-0.517 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.896 |
3.552 |
0.994 |
6.130 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.291 |
1.020 |
-3.257 |
y |
1.020 |
-32.167 |
0.579 |
z |
-3.257 |
0.579 |
-34.922 |
|
Traceless |
| x | y | z |
x |
-0.746 |
1.020 |
-3.257 |
y |
1.020 |
2.440 |
0.579 |
z |
-3.257 |
0.579 |
-1.694 |
|
Polar |
3z2-r2 | -3.387 |
x2-y2 | -2.124 |
xy | 1.020 |
xz | -3.257 |
yz | 0.579 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.391 |
-0.031 |
-0.015 |
y |
-0.031 |
6.841 |
0.048 |
z |
-0.015 |
0.048 |
3.677 |
<r2> (average value of r
2) Å
2
<r2> |
98.404 |
(<r2>)1/2 |
9.920 |