Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVDZ
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 |
3253 |
3157 |
1.45 |
|
|
|
2 |
A1 |
3207 |
3112 |
0.84 |
|
|
|
3 |
A1 |
1555 |
1509 |
1.70 |
|
|
|
4 |
A1 |
1433 |
1391 |
24.55 |
|
|
|
5 |
A1 |
1197 |
1162 |
2.52 |
|
|
|
6 |
A1 |
1084 |
1052 |
41.09 |
|
|
|
7 |
A1 |
1040 |
1009 |
0.11 |
|
|
|
8 |
A1 |
876 |
850 |
10.75 |
|
|
|
9 |
A2 |
897 |
871 |
0.00 |
|
|
|
10 |
A2 |
824 |
800 |
0.00 |
|
|
|
11 |
A2 |
492 |
477 |
0.00 |
|
|
|
12 |
B1 |
839 |
814 |
0.03 |
|
|
|
13 |
B1 |
698 |
677 |
70.88 |
|
|
|
14 |
B1 |
541 |
525 |
19.42 |
|
|
|
15 |
B2 |
3233 |
3138 |
5.37 |
|
|
|
16 |
B2 |
3204 |
3109 |
14.53 |
|
|
|
17 |
B2 |
1348 |
1308 |
46.36 |
|
|
|
18 |
B2 |
1282 |
1244 |
0.11 |
|
|
|
19 |
B2 |
1080 |
1048 |
4.00 |
|
|
|
20 |
B2 |
932 |
904 |
0.00 |
|
|
|
21 |
B2 |
670 |
650 |
5.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14841.8 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 14402.5 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 B3LYPultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.267 |
|
|
|
2 |
C |
0.133 |
|
|
|
3 |
C |
0.133 |
|
|
|
4 |
C |
1.023 |
|
|
|
5 |
C |
1.023 |
|
|
|
6 |
H |
-0.466 |
|
|
|
7 |
H |
-0.466 |
|
|
|
8 |
H |
-0.557 |
|
|
|
9 |
H |
-0.557 |
|
|
|
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 |
-2.112 |
2.112 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.650 |
0.000 |
0.000 |
y |
0.000 |
-23.591 |
0.000 |
z |
0.000 |
0.000 |
-32.542 |
|
Traceless |
| x | y | z |
x |
-3.584 |
0.000 |
0.000 |
y |
0.000 |
8.505 |
0.000 |
z |
0.000 |
0.000 |
-4.921 |
|
Polar |
3z2-r2 | -9.843 |
x2-y2 | -8.059 |
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 |
5.203 |
0.000 |
0.000 |
y |
0.000 |
9.389 |
0.000 |
z |
0.000 |
0.000 |
8.455 |
<r2> (average value of r
2) Å
2
<r2> |
82.792 |
(<r2>)1/2 |
9.099 |