Vibrational Frequencies calculated at B3LYP/Def2TZVPP
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' |
3115 |
2998 |
15.66 |
|
|
|
2 |
A' |
3062 |
2947 |
10.62 |
|
|
|
3 |
A' |
3048 |
2934 |
11.78 |
|
|
|
4 |
A' |
1705 |
1641 |
434.78 |
|
|
|
5 |
A' |
1521 |
1464 |
3.70 |
|
|
|
6 |
A' |
1500 |
1444 |
6.06 |
|
|
|
7 |
A' |
1423 |
1370 |
0.49 |
|
|
|
8 |
A' |
1403 |
1350 |
18.91 |
|
|
|
9 |
A' |
1318 |
1269 |
254.30 |
|
|
|
10 |
A' |
1141 |
1098 |
10.18 |
|
|
|
11 |
A' |
1027 |
989 |
50.59 |
|
|
|
12 |
A' |
921 |
887 |
52.47 |
|
|
|
13 |
A' |
874 |
841 |
237.82 |
|
|
|
14 |
A' |
707 |
681 |
38.27 |
|
|
|
15 |
A' |
569 |
548 |
1.36 |
|
|
|
16 |
A' |
373 |
359 |
0.19 |
|
|
|
17 |
A' |
224 |
216 |
0.56 |
|
|
|
18 |
A" |
3129 |
3012 |
28.21 |
|
|
|
19 |
A" |
3103 |
2987 |
1.65 |
|
|
|
20 |
A" |
1486 |
1431 |
7.03 |
|
|
|
21 |
A" |
1291 |
1243 |
0.76 |
|
|
|
22 |
A" |
1179 |
1135 |
3.63 |
|
|
|
23 |
A" |
826 |
795 |
0.11 |
|
|
|
24 |
A" |
781 |
751 |
13.38 |
|
|
|
25 |
A" |
252 |
243 |
0.41 |
|
|
|
26 |
A" |
128 |
123 |
0.89 |
|
|
|
27 |
A" |
79 |
76 |
0.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18091.5 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 17414.9 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.484 |
|
|
|
2 |
O |
-0.186 |
|
|
|
3 |
O |
-0.263 |
|
|
|
4 |
O |
-0.292 |
|
|
|
5 |
C |
-0.027 |
|
|
|
6 |
C |
-0.230 |
|
|
|
7 |
H |
0.119 |
|
|
|
8 |
H |
0.119 |
|
|
|
9 |
H |
0.085 |
|
|
|
10 |
H |
0.096 |
|
|
|
11 |
H |
0.096 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.493 |
0.256 |
0.000 |
3.503 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.784 |
-0.174 |
0.000 |
y |
-0.174 |
-38.187 |
0.000 |
z |
0.000 |
0.000 |
-33.396 |
|
Traceless |
| x | y | z |
x |
0.008 |
-0.174 |
0.000 |
y |
-0.174 |
-3.597 |
0.000 |
z |
0.000 |
0.000 |
3.589 |
|
Polar |
3z2-r2 | 7.178 |
x2-y2 | 2.403 |
xy | -0.174 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.212 |
-0.268 |
0.000 |
y |
-0.268 |
7.089 |
0.000 |
z |
0.000 |
0.000 |
5.055 |
<r2> (average value of r
2) Å
2
<r2> |
178.952 |
(<r2>)1/2 |
13.377 |