Vibrational Frequencies calculated at SVWN/aug-cc-pVDZ
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' |
3704 |
3676 |
45.05 |
74.09 |
0.19 |
0.32 |
2 |
A' |
3345 |
3320 |
3.32 |
145.24 |
0.07 |
0.13 |
3 |
A' |
1579 |
1567 |
12.02 |
6.58 |
0.44 |
0.61 |
4 |
A' |
1340 |
1330 |
25.67 |
3.79 |
0.19 |
0.33 |
5 |
A' |
1099 |
1090 |
125.38 |
2.95 |
0.18 |
0.30 |
6 |
A' |
939 |
932 |
21.01 |
3.33 |
0.26 |
0.41 |
7 |
A" |
3432 |
3406 |
3.47 |
62.71 |
0.75 |
0.86 |
8 |
A" |
1290 |
1280 |
0.02 |
3.31 |
0.75 |
0.86 |
9 |
A" |
422 |
419 |
159.04 |
0.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8574.5 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 8509.4 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.110 |
|
|
|
2 |
O |
-0.363 |
|
|
|
3 |
H |
0.133 |
|
|
|
4 |
H |
0.060 |
|
|
|
5 |
H |
0.060 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.101 |
0.505 |
0.000 |
0.515 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.690 |
3.804 |
0.000 |
y |
3.804 |
-13.096 |
0.000 |
z |
0.000 |
0.000 |
-12.050 |
|
Traceless |
| x | y | z |
x |
0.883 |
3.804 |
0.000 |
y |
3.804 |
-1.226 |
0.000 |
z |
0.000 |
0.000 |
0.343 |
|
Polar |
3z2-r2 | 0.686 |
x2-y2 | 1.406 |
xy | 3.804 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.840 |
0.277 |
0.000 |
y |
0.277 |
3.248 |
0.000 |
z |
0.000 |
0.000 |
2.608 |
<r2> (average value of r
2) Å
2
<r2> |
20.868 |
(<r2>)1/2 |
4.568 |