Vibrational Frequencies calculated at HF/6-311G**
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 |
3713 |
3373 |
0.99 |
|
|
|
2 |
A |
3344 |
3038 |
34.44 |
|
|
|
3 |
A |
3250 |
2952 |
36.51 |
|
|
|
4 |
A |
1682 |
1528 |
5.75 |
|
|
|
5 |
A |
1481 |
1346 |
28.78 |
|
|
|
6 |
A |
1443 |
1311 |
56.19 |
|
|
|
7 |
A |
1389 |
1262 |
15.02 |
|
|
|
8 |
A |
1350 |
1227 |
0.08 |
|
|
|
9 |
A |
1202 |
1092 |
8.30 |
|
|
|
10 |
A |
1067 |
969 |
20.99 |
|
|
|
11 |
A |
1008 |
916 |
55.74 |
|
|
|
12 |
A |
924 |
840 |
9.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10926.6 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 9926.8 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 HF/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.160 |
|
|
|
2 |
N |
-0.243 |
|
|
|
3 |
O |
-0.326 |
|
|
|
4 |
H |
0.097 |
|
|
|
5 |
H |
0.106 |
|
|
|
6 |
H |
0.206 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.451 |
-1.812 |
1.567 |
2.801 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.000 |
-0.100 |
-2.034 |
y |
-0.100 |
-19.125 |
-1.312 |
z |
-2.034 |
-1.312 |
-17.022 |
|
Traceless |
| x | y | z |
x |
2.074 |
-0.100 |
-2.034 |
y |
-0.100 |
-2.614 |
-1.312 |
z |
-2.034 |
-1.312 |
0.540 |
|
Polar |
3z2-r2 | 1.080 |
x2-y2 | 3.125 |
xy | -0.100 |
xz | -2.034 |
yz | -1.312 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.425 |
0.053 |
-0.104 |
y |
0.053 |
2.710 |
-0.102 |
z |
-0.104 |
-0.102 |
2.491 |
<r2> (average value of r
2) Å
2
<r2> |
32.261 |
(<r2>)1/2 |
5.680 |