Vibrational Frequencies calculated at SVWN/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 |
3443 |
3443 |
2.24 |
|
|
|
2 |
A |
3353 |
3353 |
2.27 |
|
|
|
3 |
A |
3348 |
3348 |
1.28 |
|
|
|
4 |
A |
3043 |
3043 |
2.14 |
|
|
|
5 |
A |
2970 |
2970 |
12.70 |
|
|
|
6 |
A |
1779 |
1779 |
153.01 |
|
|
|
7 |
A |
1678 |
1678 |
27.01 |
|
|
|
8 |
A |
1432 |
1432 |
27.88 |
|
|
|
9 |
A |
1379 |
1379 |
38.71 |
|
|
|
10 |
A |
1341 |
1341 |
5.50 |
|
|
|
11 |
A |
1291 |
1291 |
2.87 |
|
|
|
12 |
A |
1177 |
1177 |
6.66 |
|
|
|
13 |
A |
1146 |
1146 |
2.23 |
|
|
|
14 |
A |
1082 |
1082 |
192.80 |
|
|
|
15 |
A |
909 |
909 |
5.71 |
|
|
|
16 |
A |
844 |
844 |
6.95 |
|
|
|
17 |
A |
704 |
704 |
320.10 |
|
|
|
18 |
A |
681 |
681 |
118.47 |
|
|
|
19 |
A |
619 |
619 |
4.67 |
|
|
|
20 |
A |
503 |
503 |
53.31 |
|
|
|
21 |
A |
450 |
450 |
48.55 |
|
|
|
22 |
A |
240 |
240 |
20.24 |
|
|
|
23 |
A |
163 |
163 |
34.29 |
|
|
|
24 |
A |
25 |
25 |
34.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16797.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16797.9 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.499 |
|
|
|
2 |
O |
-0.428 |
|
|
|
3 |
O |
-0.509 |
|
|
|
4 |
C |
-0.396 |
|
|
|
5 |
N |
-0.631 |
|
|
|
6 |
H |
0.369 |
|
|
|
7 |
H |
0.266 |
|
|
|
8 |
H |
0.262 |
|
|
|
9 |
H |
0.285 |
|
|
|
10 |
H |
0.284 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.437 |
-0.200 |
0.462 |
1.522 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.801 |
-1.460 |
-1.293 |
y |
-1.460 |
-32.493 |
-0.176 |
z |
-1.293 |
-0.176 |
-26.915 |
|
Traceless |
| x | y | z |
x |
1.903 |
-1.460 |
-1.293 |
y |
-1.460 |
-5.135 |
-0.176 |
z |
-1.293 |
-0.176 |
3.233 |
|
Polar |
3z2-r2 | 6.465 |
x2-y2 | 4.692 |
xy | -1.460 |
xz | -1.293 |
yz | -0.176 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.500 |
-0.337 |
-0.087 |
y |
-0.337 |
4.837 |
-0.045 |
z |
-0.087 |
-0.045 |
3.258 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |