Vibrational Frequencies calculated at HF/Def2TZVPP
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 |
3315 |
3005 |
7.94 |
|
|
|
2 |
A |
3311 |
3001 |
7.63 |
|
|
|
3 |
A |
3273 |
2966 |
45.34 |
|
|
|
4 |
A |
3261 |
2956 |
0.13 |
|
|
|
5 |
A |
3178 |
2881 |
49.02 |
|
|
|
6 |
A |
3173 |
2876 |
25.45 |
|
|
|
7 |
A |
1779 |
1613 |
622.06 |
|
|
|
8 |
A |
1644 |
1490 |
117.02 |
|
|
|
9 |
A |
1635 |
1482 |
27.16 |
|
|
|
10 |
A |
1622 |
1471 |
3.10 |
|
|
|
11 |
A |
1609 |
1459 |
19.78 |
|
|
|
12 |
A |
1602 |
1452 |
6.95 |
|
|
|
13 |
A |
1570 |
1423 |
3.89 |
|
|
|
14 |
A |
1525 |
1383 |
348.65 |
|
|
|
15 |
A |
1430 |
1296 |
0.38 |
|
|
|
16 |
A |
1409 |
1277 |
15.22 |
|
|
|
17 |
A |
1262 |
1144 |
40.72 |
|
|
|
18 |
A |
1229 |
1114 |
2.79 |
|
|
|
19 |
A |
1147 |
1039 |
20.39 |
|
|
|
20 |
A |
1142 |
1035 |
85.31 |
|
|
|
21 |
A |
951 |
862 |
9.36 |
|
|
|
22 |
A |
926 |
839 |
23.58 |
|
|
|
23 |
A |
694 |
629 |
4.17 |
|
|
|
24 |
A |
675 |
612 |
20.34 |
|
|
|
25 |
A |
457 |
414 |
4.44 |
|
|
|
26 |
A |
387 |
351 |
2.17 |
|
|
|
27 |
A |
239 |
217 |
7.15 |
|
|
|
28 |
A |
164 |
149 |
0.28 |
|
|
|
29 |
A |
150 |
136 |
4.73 |
|
|
|
30 |
A |
130 |
118 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22444.6 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 20343.8 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.458 |
|
|
|
2 |
O |
-0.458 |
|
|
|
3 |
H |
0.083 |
|
|
|
4 |
H |
0.070 |
|
|
|
5 |
H |
0.110 |
|
|
|
6 |
C |
-0.066 |
|
|
|
7 |
H |
0.083 |
|
|
|
8 |
H |
0.110 |
|
|
|
9 |
H |
0.070 |
|
|
|
10 |
C |
-0.066 |
|
|
|
11 |
N |
0.676 |
|
|
|
12 |
N |
-0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.801 |
0.000 |
0.157 |
4.804 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.909 |
-0.000 |
-0.498 |
y |
-0.000 |
-36.027 |
0.000 |
z |
-0.498 |
0.000 |
-34.927 |
|
Traceless |
| x | y | z |
x |
-2.432 |
-0.000 |
-0.498 |
y |
-0.000 |
0.391 |
0.000 |
z |
-0.498 |
0.000 |
2.041 |
|
Polar |
3z2-r2 | 4.082 |
x2-y2 | -1.882 |
xy | -0.000 |
xz | -0.498 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.489 |
0.000 |
0.038 |
y |
0.000 |
7.851 |
0.000 |
z |
0.038 |
0.000 |
5.064 |
<r2> (average value of r
2) Å
2
<r2> |
145.251 |
(<r2>)1/2 |
12.052 |