Vibrational Frequencies calculated at PBE1PBE/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3319 |
3170 |
1.57 |
102.14 |
0.10 |
0.19 |
2 |
A1 |
1495 |
1428 |
12.98 |
21.88 |
0.26 |
0.41 |
3 |
A1 |
1371 |
1310 |
3.51 |
19.99 |
0.06 |
0.11 |
4 |
A1 |
1079 |
1030 |
23.70 |
5.42 |
0.44 |
0.61 |
5 |
A1 |
1075 |
1027 |
4.26 |
8.51 |
0.07 |
0.13 |
6 |
A1 |
938 |
896 |
21.26 |
3.91 |
0.13 |
0.22 |
7 |
A2 |
909 |
868 |
0.00 |
0.28 |
0.75 |
0.86 |
8 |
A2 |
661 |
631 |
0.00 |
0.18 |
0.75 |
0.86 |
9 |
B1 |
865 |
826 |
46.88 |
0.00 |
0.75 |
0.86 |
10 |
B1 |
664 |
634 |
1.10 |
0.50 |
0.75 |
0.86 |
11 |
B2 |
3305 |
3157 |
0.62 |
59.03 |
0.75 |
0.86 |
12 |
B2 |
1619 |
1547 |
0.00 |
0.13 |
0.75 |
0.86 |
13 |
B2 |
1210 |
1156 |
4.74 |
0.63 |
0.75 |
0.86 |
14 |
B2 |
977 |
934 |
12.22 |
3.93 |
0.75 |
0.86 |
15 |
B2 |
951 |
909 |
11.73 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10217.8 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 9761.1 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 PBE1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.188 |
|
|
|
2 |
N |
-0.190 |
|
|
|
3 |
N |
-0.190 |
|
|
|
4 |
C |
-0.105 |
|
|
|
5 |
C |
-0.105 |
|
|
|
6 |
H |
0.202 |
|
|
|
7 |
H |
0.202 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.459 |
3.459 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.723 |
0.000 |
0.000 |
y |
0.000 |
-30.195 |
0.000 |
z |
0.000 |
0.000 |
-25.417 |
|
Traceless |
| x | y | z |
x |
-0.917 |
0.000 |
0.000 |
y |
0.000 |
-3.125 |
0.000 |
z |
0.000 |
0.000 |
4.042 |
|
Polar |
3z2-r2 | 8.085 |
x2-y2 | 1.472 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.494 |
0.000 |
0.000 |
y |
0.000 |
6.386 |
0.000 |
z |
0.000 |
0.000 |
6.298 |
<r2> (average value of r
2) Å
2
<r2> |
71.991 |
(<r2>)1/2 |
8.485 |