Vibrational Frequencies calculated at SVWN/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' |
3414 |
3379 |
10.93 |
116.98 |
0.57 |
0.73 |
2 |
A' |
3187 |
3154 |
75.50 |
578.04 |
0.33 |
0.49 |
3 |
A' |
2847 |
2817 |
97.16 |
185.57 |
0.57 |
0.72 |
4 |
A' |
1628 |
1612 |
4.99 |
40.17 |
0.40 |
0.57 |
5 |
A' |
1463 |
1448 |
1.46 |
7.13 |
0.53 |
0.70 |
6 |
A' |
1330 |
1316 |
23.14 |
4.22 |
0.73 |
0.84 |
7 |
A' |
1042 |
1031 |
38.50 |
22.90 |
0.49 |
0.65 |
8 |
A" |
1141 |
1129 |
14.80 |
0.96 |
0.75 |
0.86 |
9 |
A" |
837 |
828 |
159.35 |
1.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8444.5 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 8356.6 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 SVWN/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.219 |
|
|
|
2 |
N |
-0.345 |
|
|
|
3 |
H |
0.100 |
|
|
|
4 |
H |
0.210 |
|
|
|
5 |
H |
0.254 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.261 |
-3.281 |
0.000 |
3.515 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.898 |
-2.278 |
0.000 |
y |
-2.278 |
-13.525 |
0.000 |
z |
0.000 |
0.000 |
-13.744 |
|
Traceless |
| x | y | z |
x |
1.737 |
-2.278 |
0.000 |
y |
-2.278 |
-0.704 |
0.000 |
z |
0.000 |
0.000 |
-1.033 |
|
Polar |
3z2-r2 | -2.066 |
x2-y2 | 1.628 |
xy | -2.278 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.109 |
-0.056 |
0.000 |
y |
-0.056 |
4.285 |
0.000 |
z |
0.000 |
0.000 |
1.823 |
<r2> (average value of r
2) Å
2
<r2> |
19.819 |
(<r2>)1/2 |
4.452 |