Vibrational Frequencies calculated at PBEPBEultrafine/6-31G*
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' |
3084 |
3033 |
13.30 |
|
|
|
2 |
A' |
3005 |
2955 |
12.23 |
|
|
|
3 |
A' |
2996 |
2946 |
13.49 |
|
|
|
4 |
A' |
1725 |
1697 |
297.06 |
|
|
|
5 |
A' |
1496 |
1472 |
2.85 |
|
|
|
6 |
A' |
1478 |
1454 |
6.00 |
|
|
|
7 |
A' |
1393 |
1370 |
0.83 |
|
|
|
8 |
A' |
1363 |
1341 |
37.38 |
|
|
|
9 |
A' |
1289 |
1268 |
221.82 |
|
|
|
10 |
A' |
1120 |
1101 |
17.25 |
|
|
|
11 |
A' |
1021 |
1004 |
35.77 |
|
|
|
12 |
A' |
896 |
881 |
12.98 |
|
|
|
13 |
A' |
815 |
802 |
221.34 |
|
|
|
14 |
A' |
663 |
652 |
48.98 |
|
|
|
15 |
A' |
539 |
531 |
1.14 |
|
|
|
16 |
A' |
357 |
351 |
0.26 |
|
|
|
17 |
A' |
216 |
213 |
0.62 |
|
|
|
18 |
A" |
3092 |
3041 |
20.36 |
|
|
|
19 |
A" |
3042 |
2992 |
13.75 |
|
|
|
20 |
A" |
1467 |
1443 |
7.52 |
|
|
|
21 |
A" |
1253 |
1233 |
0.14 |
|
|
|
22 |
A" |
1150 |
1131 |
4.13 |
|
|
|
23 |
A" |
806 |
793 |
0.84 |
|
|
|
24 |
A" |
726 |
714 |
12.52 |
|
|
|
25 |
A" |
255 |
251 |
0.41 |
|
|
|
26 |
A" |
136 |
134 |
0.99 |
|
|
|
27 |
A" |
81 |
80 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17732.7 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 17440.2 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.683 |
|
|
|
2 |
O |
-0.341 |
|
|
|
3 |
O |
-0.325 |
|
|
|
4 |
O |
-0.335 |
|
|
|
5 |
C |
-0.083 |
|
|
|
6 |
C |
-0.510 |
|
|
|
7 |
H |
0.180 |
|
|
|
8 |
H |
0.180 |
|
|
|
9 |
H |
0.178 |
|
|
|
10 |
H |
0.187 |
|
|
|
11 |
H |
0.187 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.090 |
0.222 |
0.000 |
3.098 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.558 |
-0.363 |
0.000 |
y |
-0.363 |
-37.068 |
0.000 |
z |
0.000 |
0.000 |
-32.975 |
|
Traceless |
| x | y | z |
x |
0.464 |
-0.363 |
0.000 |
y |
-0.363 |
-3.301 |
0.000 |
z |
0.000 |
0.000 |
2.838 |
|
Polar |
3z2-r2 | 5.675 |
x2-y2 | 2.510 |
xy | -0.363 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.656 |
-0.363 |
0.000 |
y |
-0.363 |
6.319 |
0.000 |
z |
0.000 |
0.000 |
4.295 |
<r2> (average value of r
2) Å
2
<r2> |
181.204 |
(<r2>)1/2 |
13.461 |