Vibrational Frequencies calculated at HF/LANL2DZ
| 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 |
3376 |
3038 |
32.41 |
|
|
|
| 2 |
A |
3361 |
3024 |
5.63 |
|
|
|
| 3 |
A |
3341 |
3006 |
53.44 |
|
|
|
| 4 |
A |
3337 |
3003 |
0.00 |
|
|
|
| 5 |
A |
3252 |
2927 |
22.27 |
|
|
|
| 6 |
A |
3246 |
2921 |
34.12 |
|
|
|
| 7 |
A |
1671 |
1504 |
68.48 |
|
|
|
| 8 |
A |
1661 |
1494 |
25.03 |
|
|
|
| 9 |
A |
1638 |
1474 |
22.54 |
|
|
|
| 10 |
A |
1637 |
1473 |
15.45 |
|
|
|
| 11 |
A |
1628 |
1465 |
0.00 |
|
|
|
| 12 |
A |
1606 |
1446 |
0.63 |
|
|
|
| 13 |
A |
1544 |
1390 |
347.30 |
|
|
|
| 14 |
A |
1433 |
1289 |
317.31 |
|
|
|
| 15 |
A |
1352 |
1217 |
267.84 |
|
|
|
| 16 |
A |
1351 |
1215 |
98.99 |
|
|
|
| 17 |
A |
1275 |
1148 |
1.88 |
|
|
|
| 18 |
A |
1256 |
1130 |
0.00 |
|
|
|
| 19 |
A |
1164 |
1047 |
26.02 |
|
|
|
| 20 |
A |
1130 |
1017 |
0.18 |
|
|
|
| 21 |
A |
865 |
778 |
0.00 |
|
|
|
| 22 |
A |
814 |
733 |
32.72 |
|
|
|
| 23 |
A |
645 |
581 |
6.48 |
|
|
|
| 24 |
A |
643 |
578 |
32.84 |
|
|
|
| 25 |
A |
439 |
395 |
6.01 |
|
|
|
| 26 |
A |
345 |
311 |
3.50 |
|
|
|
| 27 |
A |
235 |
212 |
5.92 |
|
|
|
| 28 |
A |
175 |
158 |
0.00 |
|
|
|
| 29 |
A |
111 |
100 |
0.00 |
|
|
|
| 30 |
A |
92 |
83 |
1.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22310.9 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 20077.6 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 HF/LANL2DZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.367 |
|
|
|
| 2 |
O |
-0.367 |
|
|
|
| 3 |
H |
0.236 |
|
|
|
| 4 |
H |
0.180 |
|
|
|
| 5 |
H |
0.235 |
|
|
|
| 6 |
C |
-0.367 |
|
|
|
| 7 |
H |
0.235 |
|
|
|
| 8 |
H |
0.236 |
|
|
|
| 9 |
H |
0.180 |
|
|
|
| 10 |
C |
-0.367 |
|
|
|
| 11 |
N |
0.405 |
|
|
|
| 12 |
N |
-0.240 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-6.253 |
0.000 |
-0.000 |
6.253 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-39.545 |
0.000 |
-0.000 |
| y |
0.000 |
-37.186 |
0.004 |
| z |
-0.000 |
0.004 |
-35.201 |
|
| Traceless |
| | x | y | z |
| x |
-3.351 |
0.000 |
-0.000 |
| y |
0.000 |
0.187 |
0.004 |
| z |
-0.000 |
0.004 |
3.164 |
|
| Polar |
| 3z2-r2 | 6.329 |
| x2-y2 | -2.359 |
| xy | 0.000 |
| xz | -0.000 |
| yz | 0.004 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.953 |
0.000 |
0.000 |
| y |
0.000 |
7.265 |
-0.001 |
| z |
0.000 |
-0.001 |
3.899 |
<r2> (average value of r
2) Å
2
| <r2> |
151.769 |
| (<r2>)1/2 |
12.319 |