Vibrational Frequencies calculated at HF/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
18 |
A |
4252 |
3845 |
155.15 |
|
|
|
17 |
A |
4111 |
3717 |
70.62 |
|
|
|
16 |
A |
4105 |
3712 |
151.87 |
|
|
|
15 |
A |
3321 |
3003 |
15.85 |
|
|
|
14 |
A |
1978 |
1788 |
519.10 |
|
|
|
13 |
A |
1743 |
1576 |
160.64 |
|
|
|
12 |
A |
1539 |
1392 |
12.77 |
|
|
|
11 |
A |
1425 |
1289 |
41.44 |
|
|
|
10 |
A |
1277 |
1154 |
306.60 |
|
|
|
9 |
A |
1201 |
1086 |
0.31 |
|
|
|
8 |
A |
710 |
642 |
222.32 |
|
|
|
7 |
A |
696 |
629 |
69.75 |
|
|
|
6 |
A |
462 |
418 |
140.73 |
|
|
|
5 |
A |
346 |
313 |
186.22 |
|
|
|
4 |
A |
154 |
140 |
5.89 |
|
|
|
3 |
A |
82 |
74 |
177.93 |
|
|
|
2 |
A |
68 |
62 |
7.42 |
|
|
|
1 |
A |
59 |
54 |
25.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13764.5 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 12445.9 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.404 |
|
|
|
2 |
O |
-0.777 |
|
|
|
3 |
O |
-0.591 |
|
|
|
4 |
H |
0.372 |
|
|
|
5 |
C |
0.558 |
|
|
|
6 |
O |
-0.522 |
|
|
|
7 |
H |
0.169 |
|
|
|
8 |
H |
0.388 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.893 |
0.749 |
0.002 |
1.166 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.959 |
-0.860 |
-0.008 |
y |
-0.860 |
-25.839 |
-0.000 |
z |
-0.008 |
-0.000 |
-24.541 |
|
Traceless |
| x | y | z |
x |
9.231 |
-0.860 |
-0.008 |
y |
-0.860 |
-5.589 |
-0.000 |
z |
-0.008 |
-0.000 |
-3.642 |
|
Polar |
3z2-r2 | -7.284 |
x2-y2 | 9.880 |
xy | -0.860 |
xz | -0.008 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.295 |
-0.241 |
-0.000 |
y |
-0.241 |
3.762 |
-0.000 |
z |
-0.000 |
-0.000 |
2.486 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |