Vibrational Frequencies calculated at HF/TZVP
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 |
4207 |
3822 |
132.96 |
|
|
|
2 |
A |
4078 |
3705 |
110.27 |
|
|
|
3 |
A |
3206 |
2913 |
72.24 |
|
|
|
4 |
A |
3120 |
2835 |
52.27 |
|
|
|
5 |
A |
1984 |
1803 |
160.69 |
|
|
|
6 |
A |
1742 |
1583 |
99.64 |
|
|
|
7 |
A |
1661 |
1509 |
28.47 |
|
|
|
8 |
A |
1384 |
1257 |
17.76 |
|
|
|
9 |
A |
1350 |
1226 |
1.17 |
|
|
|
10 |
A |
467 |
424 |
172.50 |
|
|
|
11 |
A |
339 |
308 |
122.58 |
|
|
|
12 |
A |
159 |
145 |
30.94 |
|
|
|
13 |
A |
154 |
140 |
0.30 |
|
|
|
14 |
A |
74 |
68 |
95.22 |
|
|
|
15 |
A |
64 |
58 |
141.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11993.9 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 10897.7 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.292 |
|
|
|
2 |
O |
-0.577 |
|
|
|
3 |
O |
-0.397 |
|
|
|
4 |
H |
0.274 |
|
|
|
5 |
C |
0.264 |
|
|
|
6 |
H |
0.081 |
|
|
|
7 |
H |
0.064 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.297 |
0.583 |
0.356 |
1.466 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.255 |
-7.092 |
0.959 |
y |
-7.092 |
-18.750 |
-0.124 |
z |
0.959 |
-0.124 |
-18.867 |
|
Traceless |
| x | y | z |
x |
5.554 |
-7.092 |
0.959 |
y |
-7.092 |
-2.689 |
-0.124 |
z |
0.959 |
-0.124 |
-2.865 |
|
Polar |
3z2-r2 | -5.729 |
x2-y2 | 5.495 |
xy | -7.092 |
xz | 0.959 |
yz | -0.124 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.500 |
-0.425 |
0.047 |
y |
-0.425 |
3.414 |
-0.006 |
z |
0.047 |
-0.006 |
1.854 |
<r2> (average value of r
2) Å
2
<r2> |
80.388 |
(<r2>)1/2 |
8.966 |