Vibrational Frequencies calculated at HF/CEP-121G
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 |
3310 |
3021 |
46.87 |
|
|
|
2 |
A |
3275 |
2989 |
9.20 |
|
|
|
3 |
A |
3263 |
2978 |
41.54 |
|
|
|
4 |
A |
3227 |
2945 |
13.27 |
|
|
|
5 |
A |
3169 |
2892 |
24.76 |
|
|
|
6 |
A |
1890 |
1724 |
784.06 |
|
|
|
7 |
A |
1654 |
1509 |
6.47 |
|
|
|
8 |
A |
1636 |
1492 |
5.11 |
|
|
|
9 |
A |
1621 |
1479 |
8.09 |
|
|
|
10 |
A |
1571 |
1434 |
18.15 |
|
|
|
11 |
A |
1529 |
1395 |
18.66 |
|
|
|
12 |
A |
1406 |
1283 |
1.46 |
|
|
|
13 |
A |
1281 |
1169 |
8.74 |
|
|
|
14 |
A |
1243 |
1134 |
538.74 |
|
|
|
15 |
A |
1230 |
1123 |
119.59 |
|
|
|
16 |
A |
1100 |
1004 |
89.68 |
|
|
|
17 |
A |
969 |
885 |
204.87 |
|
|
|
18 |
A |
895 |
817 |
0.22 |
|
|
|
19 |
A |
694 |
633 |
47.97 |
|
|
|
20 |
A |
647 |
591 |
114.14 |
|
|
|
21 |
A |
533 |
487 |
11.02 |
|
|
|
22 |
A |
470 |
429 |
9.71 |
|
|
|
23 |
A |
331 |
302 |
6.94 |
|
|
|
24 |
A |
253 |
230 |
1.02 |
|
|
|
25 |
A |
182 |
166 |
0.59 |
|
|
|
26 |
A |
96 |
87 |
1.50 |
|
|
|
27 |
A |
73 |
67 |
2.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18773.6 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 17130.9 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 HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.322 |
|
|
|
2 |
H |
0.174 |
|
|
|
3 |
H |
0.174 |
|
|
|
4 |
C |
-0.026 |
|
|
|
5 |
H |
0.172 |
|
|
|
6 |
H |
0.155 |
|
|
|
7 |
H |
0.172 |
|
|
|
8 |
C |
-0.436 |
|
|
|
9 |
O |
-0.176 |
|
|
|
10 |
Cl |
-0.055 |
|
|
|
11 |
C |
0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.462 |
2.461 |
0.000 |
5.096 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.066 |
-1.088 |
0.000 |
y |
-1.088 |
-46.957 |
0.000 |
z |
0.000 |
0.000 |
-40.654 |
|
Traceless |
| x | y | z |
x |
-1.261 |
-1.088 |
0.000 |
y |
-1.088 |
-4.097 |
0.000 |
z |
0.000 |
0.000 |
5.357 |
|
Polar |
3z2-r2 | 10.714 |
x2-y2 | 1.891 |
xy | -1.088 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.114 |
-0.096 |
0.000 |
y |
-0.096 |
7.952 |
0.000 |
z |
0.000 |
0.000 |
4.626 |
<r2> (average value of r
2) Å
2
<r2> |
169.284 |
(<r2>)1/2 |
13.011 |