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 |
3099 |
3061 |
0.25 |
|
|
|
| 2 |
A |
3098 |
3060 |
0.53 |
|
|
|
| 3 |
A |
3035 |
2998 |
0.01 |
|
|
|
| 4 |
A |
3035 |
2997 |
23.15 |
|
|
|
| 5 |
A |
2936 |
2900 |
50.11 |
|
|
|
| 6 |
A |
2932 |
2896 |
17.61 |
|
|
|
| 7 |
A |
1650 |
1630 |
271.04 |
|
|
|
| 8 |
A |
1455 |
1437 |
90.32 |
|
|
|
| 9 |
A |
1431 |
1414 |
26.75 |
|
|
|
| 10 |
A |
1427 |
1410 |
4.41 |
|
|
|
| 11 |
A |
1404 |
1386 |
5.26 |
|
|
|
| 12 |
A |
1396 |
1378 |
140.65 |
|
|
|
| 13 |
A |
1345 |
1328 |
38.49 |
|
|
|
| 14 |
A |
1338 |
1322 |
6.19 |
|
|
|
| 15 |
A |
1318 |
1301 |
157.56 |
|
|
|
| 16 |
A |
1261 |
1245 |
0.95 |
|
|
|
| 17 |
A |
1108 |
1095 |
31.29 |
|
|
|
| 18 |
A |
1072 |
1059 |
0.99 |
|
|
|
| 19 |
A |
1019 |
1007 |
3.54 |
|
|
|
| 20 |
A |
987 |
975 |
77.62 |
|
|
|
| 21 |
A |
873 |
862 |
13.05 |
|
|
|
| 22 |
A |
771 |
762 |
11.82 |
|
|
|
| 23 |
A |
628 |
620 |
0.47 |
|
|
|
| 24 |
A |
621 |
613 |
7.76 |
|
|
|
| 25 |
A |
403 |
398 |
5.22 |
|
|
|
| 26 |
A |
373 |
368 |
2.98 |
|
|
|
| 27 |
A |
177 |
175 |
8.04 |
|
|
|
| 28 |
A |
148 |
147 |
0.09 |
|
|
|
| 29 |
A |
97 |
96 |
0.59 |
|
|
|
| 30 |
A |
83 |
82 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20260.2 cm
-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 20011.0 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 |
-0.274 |
|
|
|
| 2 |
O |
-0.274 |
|
|
|
| 3 |
H |
0.168 |
|
|
|
| 4 |
H |
0.161 |
|
|
|
| 5 |
H |
0.195 |
|
|
|
| 6 |
C |
-0.288 |
|
|
|
| 7 |
H |
0.168 |
|
|
|
| 8 |
H |
0.195 |
|
|
|
| 9 |
H |
0.161 |
|
|
|
| 10 |
C |
-0.288 |
|
|
|
| 11 |
N |
0.324 |
|
|
|
| 12 |
N |
-0.249 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-4.416 |
0.000 |
0.077 |
4.417 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-37.628 |
0.000 |
-0.227 |
| y |
0.000 |
-35.903 |
0.000 |
| z |
-0.227 |
0.000 |
-35.121 |
|
| Traceless |
| | x | y | z |
| x |
-2.116 |
0.000 |
-0.227 |
| y |
0.000 |
0.471 |
0.000 |
| z |
-0.227 |
0.000 |
1.645 |
|
| Polar |
| 3z2-r2 | 3.290 |
| x2-y2 | -1.725 |
| xy | 0.000 |
| xz | -0.227 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
8.458 |
0.000 |
-0.046 |
| y |
0.000 |
8.045 |
0.000 |
| z |
-0.046 |
0.000 |
4.866 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |