Vibrational Frequencies calculated at BLYP/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' |
3182 |
3162 |
2.78 |
61.48 |
0.67 |
0.80 |
2 |
A' |
3098 |
3078 |
4.59 |
147.37 |
0.15 |
0.27 |
3 |
A' |
3084 |
3064 |
5.26 |
19.48 |
0.71 |
0.83 |
4 |
A' |
1612 |
1602 |
2.41 |
18.19 |
0.14 |
0.25 |
5 |
A' |
1420 |
1411 |
12.61 |
19.81 |
0.36 |
0.53 |
6 |
A' |
1257 |
1249 |
1.80 |
4.82 |
0.75 |
0.86 |
7 |
A' |
1227 |
1219 |
20.29 |
17.94 |
0.25 |
0.40 |
8 |
A' |
1064 |
1057 |
35.65 |
24.19 |
0.49 |
0.66 |
9 |
A' |
793 |
788 |
54.02 |
1.60 |
0.58 |
0.74 |
10 |
A' |
564 |
560 |
0.15 |
8.00 |
0.30 |
0.46 |
11 |
A' |
318 |
316 |
1.02 |
0.46 |
0.66 |
0.79 |
12 |
A" |
993 |
987 |
35.98 |
0.20 |
0.75 |
0.86 |
13 |
A" |
975 |
968 |
27.26 |
1.08 |
0.75 |
0.86 |
14 |
A" |
642 |
638 |
1.21 |
9.19 |
0.75 |
0.86 |
15 |
A" |
185 |
184 |
0.24 |
1.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10207.5 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 10141.2 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 BLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.317 |
|
|
|
2 |
C |
-0.011 |
|
|
|
3 |
N |
-0.050 |
|
|
|
4 |
O |
-0.240 |
|
|
|
5 |
H |
0.215 |
|
|
|
6 |
H |
0.203 |
|
|
|
7 |
H |
0.200 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.209 |
2.830 |
0.000 |
3.077 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.260 |
0.036 |
0.000 |
y |
0.036 |
-23.027 |
0.000 |
z |
0.000 |
0.000 |
-23.377 |
|
Traceless |
| x | y | z |
x |
0.942 |
0.036 |
0.000 |
y |
0.036 |
-0.209 |
0.000 |
z |
0.000 |
0.000 |
-0.733 |
|
Polar |
3z2-r2 | -1.467 |
x2-y2 | 0.767 |
xy | 0.036 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.946 |
2.219 |
0.000 |
y |
2.219 |
5.798 |
0.000 |
z |
0.000 |
0.000 |
1.463 |
<r2> (average value of r
2) Å
2
<r2> |
79.082 |
(<r2>)1/2 |
8.893 |