Vibrational Frequencies calculated at B3PW91/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3304 |
3176 |
0.19 |
|
|
|
2 |
A1 |
3264 |
3137 |
3.63 |
|
|
|
3 |
A1 |
1549 |
1489 |
0.96 |
|
|
|
4 |
A1 |
1374 |
1320 |
3.95 |
|
|
|
5 |
A1 |
1199 |
1152 |
0.00 |
|
|
|
6 |
A1 |
1083 |
1041 |
25.70 |
|
|
|
7 |
A1 |
1032 |
992 |
16.76 |
|
|
|
8 |
A1 |
894 |
860 |
12.32 |
|
|
|
9 |
A2 |
945 |
908 |
0.00 |
|
|
|
10 |
A2 |
814 |
783 |
0.00 |
|
|
|
11 |
A2 |
495 |
476 |
0.00 |
|
|
|
12 |
B1 |
853 |
820 |
1.06 |
|
|
|
13 |
B1 |
734 |
706 |
96.65 |
|
|
|
14 |
B1 |
554 |
532 |
25.36 |
|
|
|
15 |
B2 |
3280 |
3153 |
2.93 |
|
|
|
16 |
B2 |
3257 |
3131 |
8.83 |
|
|
|
17 |
B2 |
1352 |
1299 |
44.80 |
|
|
|
18 |
B2 |
1297 |
1247 |
2.63 |
|
|
|
19 |
B2 |
1017 |
977 |
15.87 |
|
|
|
20 |
B2 |
915 |
880 |
0.31 |
|
|
|
21 |
B2 |
493 |
474 |
0.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14851.9 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 14275.7 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.504 |
|
|
|
2 |
C |
0.041 |
|
|
|
3 |
C |
0.041 |
|
|
|
4 |
C |
-0.258 |
|
|
|
5 |
C |
-0.258 |
|
|
|
6 |
H |
0.244 |
|
|
|
7 |
H |
0.244 |
|
|
|
8 |
H |
0.225 |
|
|
|
9 |
H |
0.225 |
|
|
|
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 |
-2.102 |
2.102 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.614 |
0.000 |
0.000 |
y |
0.000 |
-22.453 |
0.000 |
z |
0.000 |
0.000 |
-31.430 |
|
Traceless |
| x | y | z |
x |
-4.673 |
0.000 |
0.000 |
y |
0.000 |
9.069 |
0.000 |
z |
0.000 |
0.000 |
-4.396 |
|
Polar |
3z2-r2 | -8.792 |
x2-y2 | -9.161 |
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 |
2.042 |
0.000 |
0.000 |
y |
0.000 |
7.763 |
0.000 |
z |
0.000 |
0.000 |
6.235 |
<r2> (average value of r
2) Å
2
<r2> |
82.963 |
(<r2>)1/2 |
9.108 |