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 |
3129 |
3071 |
0.13 |
|
|
|
| 2 |
A |
3128 |
3070 |
0.30 |
|
|
|
| 3 |
A |
3061 |
3003 |
0.02 |
|
|
|
| 4 |
A |
3061 |
3003 |
22.13 |
|
|
|
| 5 |
A |
2964 |
2908 |
45.33 |
|
|
|
| 6 |
A |
2959 |
2904 |
18.50 |
|
|
|
| 7 |
A |
1683 |
1652 |
230.80 |
|
|
|
| 8 |
A |
1484 |
1456 |
81.52 |
|
|
|
| 9 |
A |
1459 |
1432 |
20.53 |
|
|
|
| 10 |
A |
1457 |
1430 |
4.85 |
|
|
|
| 11 |
A |
1434 |
1407 |
8.67 |
|
|
|
| 12 |
A |
1424 |
1397 |
144.38 |
|
|
|
| 13 |
A |
1367 |
1341 |
35.58 |
|
|
|
| 14 |
A |
1354 |
1329 |
2.96 |
|
|
|
| 15 |
A |
1341 |
1316 |
138.72 |
|
|
|
| 16 |
A |
1275 |
1251 |
1.06 |
|
|
|
| 17 |
A |
1125 |
1104 |
32.66 |
|
|
|
| 18 |
A |
1088 |
1067 |
2.22 |
|
|
|
| 19 |
A |
1030 |
1011 |
3.15 |
|
|
|
| 20 |
A |
998 |
979 |
66.02 |
|
|
|
| 21 |
A |
871 |
855 |
12.01 |
|
|
|
| 22 |
A |
767 |
752 |
13.23 |
|
|
|
| 23 |
A |
627 |
616 |
0.84 |
|
|
|
| 24 |
A |
619 |
608 |
7.52 |
|
|
|
| 25 |
A |
406 |
398 |
5.75 |
|
|
|
| 26 |
A |
374 |
367 |
2.95 |
|
|
|
| 27 |
A |
174 |
171 |
7.22 |
|
|
|
| 28 |
A |
149 |
146 |
0.07 |
|
|
|
| 29 |
A |
69 |
67 |
0.88 |
|
|
|
| 30 |
A |
55 |
54 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20464.3 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 20081.6 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 LSDA/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.390 |
|
|
|
| 2 |
O |
-0.390 |
|
|
|
| 3 |
H |
0.198 |
|
|
|
| 4 |
H |
0.196 |
|
|
|
| 5 |
H |
0.239 |
|
|
|
| 6 |
C |
-0.432 |
|
|
|
| 7 |
H |
0.198 |
|
|
|
| 8 |
H |
0.239 |
|
|
|
| 9 |
H |
0.196 |
|
|
|
| 10 |
C |
-0.432 |
|
|
|
| 11 |
N |
0.555 |
|
|
|
| 12 |
N |
-0.176 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
4.325 |
0.000 |
0.089 |
4.325 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-37.000 |
-0.000 |
0.245 |
| y |
-0.000 |
-35.323 |
0.000 |
| z |
0.245 |
0.000 |
-34.632 |
|
| Traceless |
| | x | y | z |
| x |
-2.022 |
-0.000 |
0.245 |
| y |
-0.000 |
0.493 |
0.000 |
| z |
0.245 |
0.000 |
1.529 |
|
| Polar |
| 3z2-r2 | 3.058 |
| x2-y2 | -1.677 |
| xy | -0.000 |
| xz | 0.245 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
8.137 |
0.000 |
0.014 |
| y |
0.000 |
7.544 |
0.000 |
| z |
0.014 |
0.000 |
4.532 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |