Vibrational Frequencies calculated at B3LYPultrafine/6-31G*
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' |
3652 |
3498 |
42.94 |
|
|
|
2 |
A' |
3295 |
3157 |
2.76 |
|
|
|
3 |
A' |
3268 |
3131 |
2.30 |
|
|
|
4 |
A' |
3263 |
3126 |
8.19 |
|
|
|
5 |
A' |
1576 |
1510 |
13.03 |
|
|
|
6 |
A' |
1520 |
1456 |
18.88 |
|
|
|
7 |
A' |
1451 |
1390 |
15.88 |
|
|
|
8 |
A' |
1383 |
1325 |
8.28 |
|
|
|
9 |
A' |
1293 |
1239 |
0.49 |
|
|
|
10 |
A' |
1172 |
1123 |
5.35 |
|
|
|
11 |
A' |
1158 |
1109 |
2.35 |
|
|
|
12 |
A' |
1107 |
1060 |
18.25 |
|
|
|
13 |
A' |
1083 |
1037 |
33.87 |
|
|
|
14 |
A' |
944 |
904 |
1.56 |
|
|
|
15 |
A' |
905 |
867 |
8.61 |
|
|
|
16 |
A" |
857 |
821 |
5.52 |
|
|
|
17 |
A" |
799 |
766 |
31.10 |
|
|
|
18 |
A" |
718 |
688 |
22.25 |
|
|
|
19 |
A" |
684 |
655 |
3.37 |
|
|
|
20 |
A" |
645 |
618 |
13.31 |
|
|
|
21 |
A" |
503 |
482 |
99.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15637.8 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 14981.1 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 B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.547 |
|
|
|
2 |
C |
0.206 |
|
|
|
3 |
C |
0.018 |
|
|
|
4 |
N |
-0.422 |
|
|
|
5 |
C |
-0.031 |
|
|
|
6 |
H |
0.334 |
|
|
|
7 |
H |
0.154 |
|
|
|
8 |
H |
0.152 |
|
|
|
9 |
H |
0.135 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.118 |
3.544 |
0.000 |
3.717 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.202 |
-3.115 |
0.000 |
y |
-3.115 |
-25.113 |
0.000 |
z |
0.000 |
0.000 |
-31.092 |
|
Traceless |
| x | y | z |
x |
1.901 |
-3.115 |
0.000 |
y |
-3.115 |
3.534 |
0.000 |
z |
0.000 |
0.000 |
-5.435 |
|
Polar |
3z2-r2 | -10.870 |
x2-y2 | -1.088 |
xy | -3.115 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.062 |
-0.198 |
0.000 |
y |
-0.198 |
6.802 |
0.000 |
z |
0.000 |
0.000 |
2.588 |
<r2> (average value of r
2) Å
2
<r2> |
79.717 |
(<r2>)1/2 |
8.928 |