Vibrational Frequencies calculated at B3PW91/STO-3G
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 |
3323 |
2941 |
9.86 |
|
|
|
2 |
A1 |
2414 |
2136 |
7.36 |
|
|
|
3 |
A1 |
1583 |
1401 |
9.54 |
|
|
|
4 |
A1 |
927 |
820 |
2.69 |
|
|
|
5 |
A1 |
589 |
521 |
0.47 |
|
|
|
6 |
A1 |
144 |
128 |
5.67 |
|
|
|
7 |
A2 |
1302 |
1153 |
0.00 |
|
|
|
8 |
A2 |
370 |
327 |
0.00 |
|
|
|
9 |
B1 |
3415 |
3022 |
14.01 |
|
|
|
10 |
B1 |
998 |
883 |
2.15 |
|
|
|
11 |
B1 |
346 |
306 |
0.05 |
|
|
|
12 |
B2 |
2407 |
2130 |
29.61 |
|
|
|
13 |
B2 |
1413 |
1250 |
2.47 |
|
|
|
14 |
B2 |
1010 |
894 |
4.85 |
|
|
|
15 |
B2 |
374 |
331 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10306.8 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 9121.5 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 B3PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.147 |
|
|
|
2 |
C |
0.080 |
|
|
|
3 |
C |
0.080 |
|
|
|
4 |
H |
0.148 |
|
|
|
5 |
H |
0.148 |
|
|
|
6 |
N |
-0.154 |
|
|
|
7 |
N |
-0.154 |
|
|
|
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 |
3.052 |
3.052 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.602 |
0.000 |
0.000 |
y |
0.000 |
-37.470 |
0.000 |
z |
0.000 |
0.000 |
-24.942 |
|
Traceless |
| x | y | z |
x |
6.604 |
0.000 |
0.000 |
y |
0.000 |
-12.698 |
0.000 |
z |
0.000 |
0.000 |
6.094 |
|
Polar |
3z2-r2 | 12.188 |
x2-y2 | 12.868 |
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 |
1.606 |
0.000 |
0.000 |
y |
0.000 |
4.506 |
0.000 |
z |
0.000 |
0.000 |
2.633 |
<r2> (average value of r
2) Å
2
<r2> |
123.096 |
(<r2>)1/2 |
11.095 |