Vibrational Frequencies calculated at HF/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 |
3369 |
3027 |
9.64 |
|
|
|
| 2 |
A |
3365 |
3024 |
5.32 |
|
|
|
| 3 |
A |
3324 |
2987 |
48.12 |
|
|
|
| 4 |
A |
3314 |
2978 |
0.02 |
|
|
|
| 5 |
A |
3232 |
2904 |
42.38 |
|
|
|
| 6 |
A |
3226 |
2898 |
25.96 |
|
|
|
| 7 |
A |
1832 |
1646 |
543.10 |
|
|
|
| 8 |
A |
1669 |
1499 |
129.10 |
|
|
|
| 9 |
A |
1657 |
1489 |
20.41 |
|
|
|
| 10 |
A |
1645 |
1478 |
1.53 |
|
|
|
| 11 |
A |
1636 |
1470 |
24.00 |
|
|
|
| 12 |
A |
1630 |
1465 |
8.35 |
|
|
|
| 13 |
A |
1591 |
1430 |
1.65 |
|
|
|
| 14 |
A |
1550 |
1393 |
336.85 |
|
|
|
| 15 |
A |
1445 |
1298 |
0.55 |
|
|
|
| 16 |
A |
1421 |
1277 |
12.91 |
|
|
|
| 17 |
A |
1271 |
1142 |
38.76 |
|
|
|
| 18 |
A |
1240 |
1115 |
3.26 |
|
|
|
| 19 |
A |
1156 |
1039 |
21.48 |
|
|
|
| 20 |
A |
1152 |
1035 |
74.59 |
|
|
|
| 21 |
A |
948 |
851 |
9.87 |
|
|
|
| 22 |
A |
911 |
818 |
35.54 |
|
|
|
| 23 |
A |
695 |
625 |
6.29 |
|
|
|
| 24 |
A |
676 |
607 |
19.17 |
|
|
|
| 25 |
A |
462 |
415 |
4.88 |
|
|
|
| 26 |
A |
390 |
351 |
2.64 |
|
|
|
| 27 |
A |
239 |
215 |
7.72 |
|
|
|
| 28 |
A |
169 |
152 |
0.58 |
|
|
|
| 29 |
A |
143 |
129 |
5.09 |
|
|
|
| 30 |
A |
134 |
120 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22746.2 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 20437.5 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 HF/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.508 |
|
|
|
| 2 |
O |
-0.508 |
|
|
|
| 3 |
H |
0.188 |
|
|
|
| 4 |
H |
0.185 |
|
|
|
| 5 |
H |
0.227 |
|
|
|
| 6 |
C |
-0.286 |
|
|
|
| 7 |
H |
0.188 |
|
|
|
| 8 |
H |
0.227 |
|
|
|
| 9 |
H |
0.185 |
|
|
|
| 10 |
C |
-0.286 |
|
|
|
| 11 |
N |
0.831 |
|
|
|
| 12 |
N |
-0.443 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-4.849 |
0.000 |
0.217 |
4.854 |
| CHELPG |
-4.886 |
0.001 |
0.249 |
4.892 |
| AIM |
|
|
|
|
| ESP |
-4.879 |
0.001 |
0.231 |
4.884 |
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-37.677 |
0.002 |
-0.547 |
| y |
0.002 |
-35.877 |
-0.010 |
| z |
-0.547 |
-0.010 |
-34.982 |
|
| Traceless |
| | x | y | z |
| x |
-2.248 |
0.002 |
-0.547 |
| y |
0.002 |
0.453 |
-0.010 |
| z |
-0.547 |
-0.010 |
1.795 |
|
| Polar |
| 3z2-r2 | 3.590 |
| x2-y2 | -1.800 |
| xy | 0.002 |
| xz | -0.547 |
| yz | -0.010 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.595 |
-0.000 |
0.074 |
| y |
-0.000 |
6.925 |
0.002 |
| z |
0.074 |
0.002 |
4.215 |
<r2> (average value of r
2) Å
2
| <r2> |
145.791 |
| (<r2>)1/2 |
12.074 |