Vibrational Frequencies calculated at LSDA/6-31G**
| 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 |
3125 |
3067 |
0.89 |
|
|
|
| 2 |
A |
3125 |
3066 |
0.60 |
|
|
|
| 3 |
A |
3054 |
2997 |
0.03 |
|
|
|
| 4 |
A |
3052 |
2994 |
23.26 |
|
|
|
| 5 |
A |
2957 |
2902 |
48.26 |
|
|
|
| 6 |
A |
2954 |
2898 |
17.57 |
|
|
|
| 7 |
A |
1683 |
1651 |
230.13 |
|
|
|
| 8 |
A |
1472 |
1444 |
92.59 |
|
|
|
| 9 |
A |
1446 |
1418 |
20.12 |
|
|
|
| 10 |
A |
1442 |
1415 |
6.99 |
|
|
|
| 11 |
A |
1421 |
1394 |
7.46 |
|
|
|
| 12 |
A |
1415 |
1388 |
157.39 |
|
|
|
| 13 |
A |
1350 |
1325 |
5.85 |
|
|
|
| 14 |
A |
1347 |
1322 |
37.08 |
|
|
|
| 15 |
A |
1331 |
1306 |
122.63 |
|
|
|
| 16 |
A |
1275 |
1251 |
1.71 |
|
|
|
| 17 |
A |
1117 |
1096 |
26.56 |
|
|
|
| 18 |
A |
1078 |
1058 |
1.85 |
|
|
|
| 19 |
A |
1022 |
1003 |
1.69 |
|
|
|
| 20 |
A |
994 |
976 |
78.17 |
|
|
|
| 21 |
A |
869 |
853 |
11.39 |
|
|
|
| 22 |
A |
763 |
749 |
12.15 |
|
|
|
| 23 |
A |
626 |
614 |
0.68 |
|
|
|
| 24 |
A |
618 |
607 |
8.10 |
|
|
|
| 25 |
A |
405 |
397 |
6.02 |
|
|
|
| 26 |
A |
379 |
372 |
3.31 |
|
|
|
| 27 |
A |
173 |
170 |
7.15 |
|
|
|
| 28 |
A |
152 |
149 |
0.05 |
|
|
|
| 29 |
A |
88 |
86 |
0.23 |
|
|
|
| 30 |
A |
65 |
64 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20397.9 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 20016.5 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/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.391 |
|
|
|
| 2 |
O |
-0.391 |
|
|
|
| 3 |
H |
0.163 |
|
|
|
| 4 |
H |
0.160 |
|
|
|
| 5 |
H |
0.202 |
|
|
|
| 6 |
C |
-0.310 |
|
|
|
| 7 |
H |
0.163 |
|
|
|
| 8 |
H |
0.202 |
|
|
|
| 9 |
H |
0.160 |
|
|
|
| 10 |
C |
-0.310 |
|
|
|
| 11 |
N |
0.557 |
|
|
|
| 12 |
N |
-0.206 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-4.299 |
0.000 |
0.090 |
4.300 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-37.082 |
0.000 |
-0.211 |
| y |
0.000 |
-35.279 |
-0.000 |
| z |
-0.211 |
-0.000 |
-34.638 |
|
| Traceless |
| | x | y | z |
| x |
-2.123 |
0.000 |
-0.211 |
| y |
0.000 |
0.581 |
-0.000 |
| z |
-0.211 |
-0.000 |
1.543 |
|
| Polar |
| 3z2-r2 | 3.085 |
| x2-y2 | -1.803 |
| xy | 0.000 |
| xz | -0.211 |
| yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
8.290 |
0.000 |
-0.015 |
| y |
0.000 |
7.606 |
0.000 |
| z |
-0.015 |
0.000 |
4.582 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |