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 |
A' |
3157 |
3064 |
8.69 |
|
|
|
2 |
A' |
3016 |
2927 |
46.48 |
|
|
|
3 |
A' |
2233 |
2167 |
528.72 |
|
|
|
4 |
A' |
1466 |
1422 |
17.92 |
|
|
|
5 |
A' |
1425 |
1383 |
4.41 |
|
|
|
6 |
A' |
1334 |
1295 |
130.11 |
|
|
|
7 |
A' |
1136 |
1102 |
12.23 |
|
|
|
8 |
A' |
922 |
895 |
17.47 |
|
|
|
9 |
A' |
656 |
636 |
9.96 |
|
|
|
10 |
A' |
245 |
238 |
5.76 |
|
|
|
11 |
A" |
3082 |
2991 |
27.38 |
|
|
|
12 |
A" |
1467 |
1423 |
7.85 |
|
|
|
13 |
A" |
1091 |
1059 |
0.46 |
|
|
|
14 |
A" |
558 |
541 |
5.43 |
|
|
|
15 |
A" |
109 |
106 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10948.5 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 10624.4 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 |
C |
1.075 |
|
|
|
2 |
N |
-0.411 |
|
|
|
3 |
N |
0.632 |
|
|
|
4 |
N |
-0.571 |
|
|
|
5 |
H |
-0.339 |
|
|
|
6 |
H |
-0.193 |
|
|
|
7 |
H |
-0.193 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.652 |
-2.252 |
0.000 |
2.345 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.307 |
1.763 |
0.000 |
y |
1.763 |
-24.151 |
0.000 |
z |
0.000 |
0.000 |
-23.563 |
|
Traceless |
| x | y | z |
x |
-1.450 |
1.763 |
0.000 |
y |
1.763 |
0.284 |
0.000 |
z |
0.000 |
0.000 |
1.166 |
|
Polar |
3z2-r2 | 2.332 |
x2-y2 | -1.156 |
xy | 1.763 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.853 |
-1.290 |
0.000 |
y |
-1.290 |
8.519 |
0.000 |
z |
0.000 |
0.000 |
4.076 |
<r2> (average value of r
2) Å
2
<r2> |
75.117 |
(<r2>)1/2 |
8.667 |