Vibrational Frequencies calculated at LSDA/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 |
3104 |
3053 |
0.61 |
|
|
|
2 |
A |
3102 |
3051 |
0.03 |
|
|
|
3 |
A |
3045 |
2995 |
23.71 |
|
|
|
4 |
A |
3043 |
2994 |
0.02 |
|
|
|
5 |
A |
2942 |
2894 |
48.92 |
|
|
|
6 |
A |
2937 |
2889 |
20.14 |
|
|
|
7 |
A |
1651 |
1624 |
270.22 |
|
|
|
8 |
A |
1470 |
1446 |
78.23 |
|
|
|
9 |
A |
1447 |
1424 |
30.48 |
|
|
|
10 |
A |
1444 |
1421 |
2.35 |
|
|
|
11 |
A |
1418 |
1395 |
6.41 |
|
|
|
12 |
A |
1411 |
1388 |
113.36 |
|
|
|
13 |
A |
1365 |
1343 |
39.35 |
|
|
|
14 |
A |
1345 |
1323 |
0.83 |
|
|
|
15 |
A |
1328 |
1306 |
179.04 |
|
|
|
16 |
A |
1257 |
1237 |
3.15 |
|
|
|
17 |
A |
1116 |
1098 |
36.54 |
|
|
|
18 |
A |
1083 |
1065 |
1.19 |
|
|
|
19 |
A |
1027 |
1011 |
5.51 |
|
|
|
20 |
A |
993 |
976 |
63.86 |
|
|
|
21 |
A |
876 |
861 |
14.19 |
|
|
|
22 |
A |
775 |
763 |
13.39 |
|
|
|
23 |
A |
631 |
621 |
0.56 |
|
|
|
24 |
A |
623 |
612 |
7.31 |
|
|
|
25 |
A |
411 |
404 |
4.72 |
|
|
|
26 |
A |
366 |
360 |
2.57 |
|
|
|
27 |
A |
182 |
179 |
8.42 |
|
|
|
28 |
A |
143 |
141 |
0.10 |
|
|
|
29 |
A |
85 |
84 |
1.29 |
|
|
|
30 |
A |
57 |
56 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20338.5 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 20007.0 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 LSDA/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.272 |
|
|
|
2 |
O |
-0.272 |
|
|
|
3 |
H |
0.259 |
|
|
|
4 |
H |
0.254 |
|
|
|
5 |
H |
0.291 |
|
|
|
6 |
C |
-0.602 |
|
|
|
7 |
H |
0.259 |
|
|
|
8 |
H |
0.291 |
|
|
|
9 |
H |
0.254 |
|
|
|
10 |
C |
-0.602 |
|
|
|
11 |
N |
0.327 |
|
|
|
12 |
N |
-0.189 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.430 |
0.000 |
0.079 |
4.431 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.537 |
0.000 |
-0.284 |
y |
0.000 |
-35.998 |
0.000 |
z |
-0.284 |
0.000 |
-35.183 |
|
Traceless |
| x | y | z |
x |
-1.947 |
0.000 |
-0.284 |
y |
0.000 |
0.362 |
0.000 |
z |
-0.284 |
0.000 |
1.585 |
|
Polar |
3z2-r2 | 3.169 |
x2-y2 | -1.539 |
xy | 0.000 |
xz | -0.284 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.259 |
0.000 |
-0.034 |
y |
0.000 |
7.960 |
0.000 |
z |
-0.034 |
0.000 |
4.813 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |