Vibrational Frequencies calculated at B2PLYP/cc-pVDZ
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' |
3515 |
3367 |
106.27 |
470.97 |
0.31 |
0.47 |
2 |
A' |
2277 |
2180 |
6.46 |
187.87 |
0.11 |
0.20 |
3 |
A' |
2143 |
2052 |
466.46 |
8.04 |
0.24 |
0.38 |
4 |
A' |
1333 |
1277 |
5.13 |
43.87 |
0.23 |
0.38 |
5 |
A' |
876 |
839 |
434.76 |
11.33 |
0.66 |
0.80 |
6 |
A' |
656 |
628 |
2.04 |
14.50 |
0.10 |
0.18 |
7 |
A' |
595 |
569 |
10.59 |
6.22 |
0.68 |
0.81 |
8 |
A' |
580 |
556 |
0.69 |
0.27 |
0.41 |
0.58 |
9 |
A' |
432 |
414 |
29.92 |
1.74 |
0.34 |
0.51 |
10 |
A' |
171 |
164 |
5.48 |
0.41 |
0.72 |
0.83 |
11 |
A' |
134 |
128 |
7.36 |
8.03 |
0.73 |
0.84 |
12 |
A" |
2274 |
2178 |
10.26 |
153.52 |
0.75 |
0.86 |
13 |
A" |
1228 |
1176 |
2.00 |
6.88 |
0.75 |
0.86 |
14 |
A" |
732 |
701 |
80.53 |
1.87 |
0.75 |
0.86 |
15 |
A" |
623 |
597 |
2.70 |
0.53 |
0.75 |
0.86 |
16 |
A" |
409 |
391 |
7.04 |
4.47 |
0.75 |
0.86 |
17 |
A" |
382 |
366 |
0.20 |
0.22 |
0.75 |
0.86 |
18 |
A" |
131 |
126 |
0.00 |
9.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9244.9 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 8853.8 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 B2PLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.072 |
|
|
|
2 |
C |
0.182 |
|
|
|
3 |
N |
-0.097 |
|
|
|
4 |
C |
-0.018 |
|
|
|
5 |
C |
-0.018 |
|
|
|
6 |
N |
-0.073 |
|
|
|
7 |
N |
-0.073 |
|
|
|
8 |
H |
0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.345 |
5.144 |
0.000 |
5.317 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.884 |
-4.511 |
0.000 |
y |
-4.511 |
-34.366 |
0.045 |
z |
0.000 |
0.045 |
-51.531 |
|
Traceless |
| x | y | z |
x |
5.065 |
-4.511 |
0.000 |
y |
-4.511 |
10.341 |
0.045 |
z |
0.000 |
0.045 |
-15.406 |
|
Polar |
3z2-r2 | -30.813 |
x2-y2 | -3.518 |
xy | -4.511 |
xz | 0.000 |
yz | 0.045 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.792 |
-0.053 |
-0.000 |
y |
-0.053 |
11.868 |
-0.003 |
z |
-0.000 |
-0.003 |
8.825 |
<r2> (average value of r
2) Å
2
<r2> |
212.618 |
(<r2>)1/2 |
14.581 |