Vibrational Frequencies calculated at LSDA/STO-3G
| 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 |
3430 |
3072 |
0.33 |
|
|
|
| 2 |
A |
3428 |
3070 |
1.74 |
|
|
|
| 3 |
A |
3344 |
2994 |
0.04 |
|
|
|
| 4 |
A |
3342 |
2993 |
14.05 |
|
|
|
| 5 |
A |
3165 |
2834 |
70.61 |
|
|
|
| 6 |
A |
3156 |
2827 |
11.25 |
|
|
|
| 7 |
A |
1706 |
1528 |
3.71 |
|
|
|
| 8 |
A |
1623 |
1453 |
18.22 |
|
|
|
| 9 |
A |
1617 |
1448 |
13.63 |
|
|
|
| 10 |
A |
1609 |
1441 |
3.76 |
|
|
|
| 11 |
A |
1597 |
1430 |
13.61 |
|
|
|
| 12 |
A |
1454 |
1302 |
23.97 |
|
|
|
| 13 |
A |
1398 |
1252 |
69.93 |
|
|
|
| 14 |
A |
1315 |
1177 |
7.39 |
|
|
|
| 15 |
A |
1303 |
1167 |
1.15 |
|
|
|
| 16 |
A |
1264 |
1132 |
81.87 |
|
|
|
| 17 |
A |
1157 |
1036 |
3.32 |
|
|
|
| 18 |
A |
1142 |
1023 |
0.03 |
|
|
|
| 19 |
A |
1116 |
999 |
11.62 |
|
|
|
| 20 |
A |
931 |
833 |
64.73 |
|
|
|
| 21 |
A |
776 |
695 |
48.30 |
|
|
|
| 22 |
A |
597 |
535 |
4.10 |
|
|
|
| 23 |
A |
576 |
516 |
5.03 |
|
|
|
| 24 |
A |
546 |
489 |
0.63 |
|
|
|
| 25 |
A |
382 |
342 |
10.82 |
|
|
|
| 26 |
A |
358 |
320 |
4.81 |
|
|
|
| 27 |
A |
337 |
302 |
6.68 |
|
|
|
| 28 |
A |
335 |
300 |
9.88 |
|
|
|
| 29 |
A |
287 |
257 |
5.41 |
|
|
|
| 30 |
A |
131 |
117 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21709.9 cm
-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 19441.2 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.100 |
|
|
|
| 2 |
O |
-0.100 |
|
|
|
| 3 |
H |
0.098 |
|
|
|
| 4 |
H |
0.111 |
|
|
|
| 5 |
H |
0.124 |
|
|
|
| 6 |
C |
-0.221 |
|
|
|
| 7 |
H |
0.098 |
|
|
|
| 8 |
H |
0.124 |
|
|
|
| 9 |
H |
0.111 |
|
|
|
| 10 |
C |
-0.221 |
|
|
|
| 11 |
N |
0.117 |
|
|
|
| 12 |
N |
-0.139 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.806 |
-0.000 |
0.791 |
1.971 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.722 |
0.001 |
-0.859 |
| y |
0.001 |
-32.783 |
-0.000 |
| z |
-0.859 |
-0.000 |
-32.416 |
|
| Traceless |
| | x | y | z |
| x |
-0.123 |
0.001 |
-0.859 |
| y |
0.001 |
-0.213 |
-0.000 |
| z |
-0.859 |
-0.000 |
0.336 |
|
| Polar |
| 3z2-r2 | 0.673 |
| x2-y2 | 0.060 |
| xy | 0.001 |
| xz | -0.859 |
| yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.313 |
-0.000 |
0.217 |
| y |
-0.000 |
4.809 |
0.000 |
| z |
0.217 |
0.000 |
2.028 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |