Vibrational Frequencies calculated at BLYP/6-31+G**
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' |
3105 |
3088 |
2.45 |
|
|
|
2 |
A' |
3012 |
2996 |
1.35 |
|
|
|
3 |
A' |
1441 |
1434 |
12.53 |
|
|
|
4 |
A' |
1374 |
1367 |
2.56 |
|
|
|
5 |
A' |
1312 |
1305 |
96.80 |
|
|
|
6 |
A' |
1093 |
1087 |
0.49 |
|
|
|
7 |
A' |
859 |
855 |
13.87 |
|
|
|
8 |
A' |
615 |
612 |
10.79 |
|
|
|
9 |
A' |
573 |
570 |
3.31 |
|
|
|
10 |
A" |
3136 |
3119 |
0.53 |
|
|
|
11 |
A" |
1516 |
1508 |
243.52 |
|
|
|
12 |
A" |
1426 |
1419 |
71.11 |
|
|
|
13 |
A" |
1071 |
1065 |
12.37 |
|
|
|
14 |
A" |
458 |
455 |
0.86 |
|
|
|
15 |
A" |
27 |
26 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10508.3 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 10452.6 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.341 |
|
|
|
2 |
N |
-0.026 |
|
|
|
3 |
H |
0.187 |
|
|
|
4 |
H |
0.187 |
|
|
|
5 |
H |
0.187 |
|
|
|
6 |
O |
-0.098 |
|
|
|
7 |
O |
-0.098 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.029 |
-3.702 |
0.000 |
3.702 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.109 |
-0.091 |
0.000 |
y |
-0.091 |
-22.737 |
0.000 |
z |
0.000 |
0.000 |
-27.045 |
|
Traceless |
| x | y | z |
x |
2.782 |
-0.091 |
0.000 |
y |
-0.091 |
1.839 |
0.000 |
z |
0.000 |
0.000 |
-4.622 |
|
Polar |
3z2-r2 | -9.244 |
x2-y2 | 0.629 |
xy | -0.091 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.217 |
-0.057 |
0.000 |
y |
-0.057 |
5.086 |
0.000 |
z |
0.000 |
0.000 |
5.851 |
<r2> (average value of r
2) Å
2
<r2> |
66.356 |
(<r2>)1/2 |
8.146 |