Vibrational Frequencies calculated at LSDA/6-31G(2df,p)
| 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 |
3110 |
3060 |
7.67 |
|
|
|
| 2 |
A |
3109 |
3060 |
1.29 |
|
|
|
| 3 |
A |
3020 |
2971 |
0.10 |
|
|
|
| 4 |
A |
3014 |
2966 |
27.70 |
|
|
|
| 5 |
A |
2952 |
2905 |
54.02 |
|
|
|
| 6 |
A |
2947 |
2900 |
17.79 |
|
|
|
| 7 |
A |
1676 |
1649 |
235.99 |
|
|
|
| 8 |
A |
1465 |
1442 |
88.61 |
|
|
|
| 9 |
A |
1425 |
1402 |
15.13 |
|
|
|
| 10 |
A |
1423 |
1400 |
24.84 |
|
|
|
| 11 |
A |
1409 |
1386 |
0.57 |
|
|
|
| 12 |
A |
1407 |
1384 |
169.60 |
|
|
|
| 13 |
A |
1357 |
1335 |
4.42 |
|
|
|
| 14 |
A |
1327 |
1305 |
40.80 |
|
|
|
| 15 |
A |
1323 |
1302 |
102.40 |
|
|
|
| 16 |
A |
1279 |
1259 |
29.66 |
|
|
|
| 17 |
A |
1122 |
1104 |
4.66 |
|
|
|
| 18 |
A |
1080 |
1063 |
0.41 |
|
|
|
| 19 |
A |
1016 |
1000 |
0.09 |
|
|
|
| 20 |
A |
990 |
974 |
110.08 |
|
|
|
| 21 |
A |
869 |
855 |
7.15 |
|
|
|
| 22 |
A |
765 |
752 |
6.70 |
|
|
|
| 23 |
A |
628 |
618 |
0.29 |
|
|
|
| 24 |
A |
618 |
608 |
10.35 |
|
|
|
| 25 |
A |
392 |
386 |
5.20 |
|
|
|
| 26 |
A |
388 |
382 |
3.63 |
|
|
|
| 27 |
A |
154 |
152 |
0.00 |
|
|
|
| 28 |
A |
143 |
141 |
2.75 |
|
|
|
| 29 |
A |
99 |
98 |
0.00 |
|
|
|
| 30 |
A |
7 |
7 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20256.0 cm
-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 19931.9 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(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.366 |
|
|
|
| 2 |
O |
-0.366 |
|
|
|
| 3 |
H |
0.166 |
|
|
|
| 4 |
H |
0.168 |
|
|
|
| 5 |
H |
0.215 |
|
|
|
| 6 |
C |
-0.468 |
|
|
|
| 7 |
H |
0.166 |
|
|
|
| 8 |
H |
0.215 |
|
|
|
| 9 |
H |
0.168 |
|
|
|
| 10 |
C |
-0.468 |
|
|
|
| 11 |
N |
0.518 |
|
|
|
| 12 |
N |
0.053 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
4.117 |
-0.000 |
0.010 |
4.117 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-37.198 |
-0.001 |
0.029 |
| y |
-0.001 |
-35.329 |
0.000 |
| z |
0.029 |
0.000 |
-34.249 |
|
| Traceless |
| | x | y | z |
| x |
-2.408 |
-0.001 |
0.029 |
| y |
-0.001 |
0.394 |
0.000 |
| z |
0.029 |
0.000 |
2.014 |
|
| Polar |
| 3z2-r2 | 4.028 |
| x2-y2 | -1.868 |
| xy | -0.001 |
| xz | 0.029 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
8.861 |
0.000 |
0.017 |
| y |
0.000 |
7.815 |
-0.000 |
| z |
0.017 |
-0.000 |
4.928 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |