Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
A' |
3169 |
3169 |
15.10 |
82.02 |
0.62 |
0.77 |
2 |
A' |
3075 |
3075 |
36.98 |
135.19 |
0.02 |
0.03 |
3 |
A' |
2373 |
2373 |
611.09 |
2.42 |
0.17 |
0.30 |
4 |
A' |
1583 |
1583 |
7.78 |
23.80 |
0.75 |
0.86 |
5 |
A' |
1523 |
1523 |
28.63 |
19.62 |
0.58 |
0.74 |
6 |
A' |
1433 |
1433 |
16.66 |
30.21 |
0.29 |
0.45 |
7 |
A' |
1183 |
1183 |
11.68 |
3.50 |
0.68 |
0.81 |
8 |
A' |
822 |
822 |
34.29 |
9.05 |
0.24 |
0.39 |
9 |
A' |
578 |
578 |
20.14 |
0.63 |
0.29 |
0.45 |
10 |
A' |
167 |
167 |
15.45 |
1.46 |
0.74 |
0.85 |
11 |
A" |
3133 |
3133 |
20.64 |
67.60 |
0.75 |
0.86 |
12 |
A" |
1594 |
1594 |
7.92 |
28.00 |
0.75 |
0.86 |
13 |
A" |
1165 |
1165 |
0.04 |
3.15 |
0.75 |
0.86 |
14 |
A" |
535 |
535 |
20.83 |
0.53 |
0.75 |
0.86 |
15 |
A" |
60 |
60 |
4.37 |
1.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11196.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11196.3 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 B2PLYP=FULLultrafine/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.373 |
|
|
|
2 |
N |
-0.598 |
|
|
|
3 |
C |
0.750 |
|
|
|
4 |
O |
-0.455 |
|
|
|
5 |
H |
0.233 |
|
|
|
6 |
H |
0.222 |
|
|
|
7 |
H |
0.222 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.703 |
1.956 |
0.000 |
3.336 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.073 |
-0.337 |
-0.013 |
y |
-0.337 |
-24.802 |
-0.007 |
z |
-0.013 |
-0.007 |
-22.458 |
|
Traceless |
| x | y | z |
x |
1.557 |
-0.337 |
-0.013 |
y |
-0.337 |
-2.537 |
-0.007 |
z |
-0.013 |
-0.007 |
0.979 |
|
Polar |
3z2-r2 | 1.959 |
x2-y2 | 2.729 |
xy | -0.337 |
xz | -0.013 |
yz | -0.007 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.685 |
1.920 |
0.001 |
y |
1.920 |
5.238 |
0.000 |
z |
0.001 |
0.000 |
2.299 |
<r2> (average value of r
2) Å
2
<r2> |
86.252 |
(<r2>)1/2 |
9.287 |