Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVTZ
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' |
3145 |
3042 |
8.80 |
|
|
|
2 |
A' |
3014 |
2916 |
45.14 |
|
|
|
3 |
A' |
2234 |
2162 |
556.08 |
|
|
|
4 |
A' |
1494 |
1445 |
15.68 |
|
|
|
5 |
A' |
1450 |
1403 |
6.77 |
|
|
|
6 |
A' |
1336 |
1293 |
140.08 |
|
|
|
7 |
A' |
1149 |
1112 |
10.56 |
|
|
|
8 |
A' |
916 |
886 |
18.80 |
|
|
|
9 |
A' |
676 |
655 |
10.19 |
|
|
|
10 |
A' |
250 |
242 |
5.99 |
|
|
|
11 |
A" |
3069 |
2969 |
27.19 |
|
|
|
12 |
A" |
1498 |
1449 |
7.65 |
|
|
|
13 |
A" |
1109 |
1073 |
0.56 |
|
|
|
14 |
A" |
590 |
571 |
6.19 |
|
|
|
15 |
A" |
113 |
109 |
0.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11021.4 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 10663.2 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.530 |
|
|
|
2 |
N |
-0.690 |
|
|
|
3 |
N |
1.174 |
|
|
|
4 |
N |
-0.755 |
|
|
|
5 |
H |
0.313 |
|
|
|
6 |
H |
0.244 |
|
|
|
7 |
H |
0.244 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.631 |
-2.237 |
0.000 |
2.324 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.238 |
1.787 |
0.000 |
y |
1.787 |
-24.105 |
0.000 |
z |
0.000 |
0.000 |
-23.434 |
|
Traceless |
| x | y | z |
x |
-1.468 |
1.787 |
0.000 |
y |
1.787 |
0.231 |
0.000 |
z |
0.000 |
0.000 |
1.237 |
|
Polar |
3z2-r2 | 2.474 |
x2-y2 | -1.133 |
xy | 1.787 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.862 |
-1.255 |
0.000 |
y |
-1.255 |
8.383 |
0.000 |
z |
0.000 |
0.000 |
4.090 |
<r2> (average value of r
2) Å
2
<r2> |
74.351 |
(<r2>)1/2 |
8.623 |