Vibrational Frequencies calculated at BLYP/3-21G*
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' |
3073 |
3054 |
6.34 |
|
|
|
2 |
A' |
2986 |
2966 |
12.38 |
|
|
|
3 |
A' |
1525 |
1515 |
13.30 |
|
|
|
4 |
A' |
1428 |
1419 |
0.54 |
|
|
|
5 |
A' |
1366 |
1357 |
127.73 |
|
|
|
6 |
A' |
1103 |
1096 |
7.46 |
|
|
|
7 |
A' |
1064 |
1057 |
177.83 |
|
|
|
8 |
A' |
896 |
890 |
47.51 |
|
|
|
9 |
A' |
749 |
744 |
81.49 |
|
|
|
10 |
A' |
570 |
566 |
8.70 |
|
|
|
11 |
A' |
472 |
469 |
0.24 |
|
|
|
12 |
A' |
307 |
305 |
2.98 |
|
|
|
13 |
A" |
3058 |
3038 |
24.21 |
|
|
|
14 |
A" |
1493 |
1483 |
9.20 |
|
|
|
15 |
A" |
1107 |
1100 |
0.02 |
|
|
|
16 |
A" |
612 |
608 |
10.38 |
|
|
|
17 |
A" |
182 |
181 |
1.64 |
|
|
|
18 |
A" |
141 |
140 |
2.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11065.1 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 10993.2 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 BLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.451 |
|
|
|
2 |
O |
-0.244 |
|
|
|
3 |
O |
-0.229 |
|
|
|
4 |
O |
-0.271 |
|
|
|
5 |
C |
-0.338 |
|
|
|
6 |
H |
0.215 |
|
|
|
7 |
H |
0.208 |
|
|
|
8 |
H |
0.208 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.690 |
-2.466 |
0.000 |
2.561 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.939 |
0.284 |
0.000 |
y |
0.284 |
-25.364 |
0.000 |
z |
0.000 |
0.000 |
-26.784 |
|
Traceless |
| x | y | z |
x |
-4.866 |
0.284 |
0.000 |
y |
0.284 |
3.498 |
0.000 |
z |
0.000 |
0.000 |
1.368 |
|
Polar |
3z2-r2 | 2.735 |
x2-y2 | -5.576 |
xy | 0.284 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
108.236 |
(<r2>)1/2 |
10.404 |