Vibrational Frequencies calculated at HF/6-31G*
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 |
4167 |
3744 |
118.29 |
|
|
|
2 |
A |
4045 |
3634 |
85.36 |
|
|
|
3 |
A |
3280 |
2947 |
73.03 |
|
|
|
4 |
A |
3187 |
2864 |
54.16 |
|
|
|
5 |
A |
2007 |
1803 |
150.99 |
|
|
|
6 |
A |
1847 |
1659 |
101.81 |
|
|
|
7 |
A |
1673 |
1503 |
15.75 |
|
|
|
8 |
A |
1388 |
1247 |
16.97 |
|
|
|
9 |
A |
1350 |
1213 |
0.77 |
|
|
|
10 |
A |
524 |
471 |
246.88 |
|
|
|
11 |
A |
305 |
274 |
115.42 |
|
|
|
12 |
A |
191 |
171 |
27.62 |
|
|
|
13 |
A |
174 |
156 |
32.01 |
|
|
|
14 |
A |
132 |
119 |
123.06 |
|
|
|
15 |
A |
116 |
104 |
46.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12192.0 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 10954.5 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.470 |
|
|
|
2 |
O |
-0.913 |
|
|
|
3 |
O |
-0.450 |
|
|
|
4 |
H |
0.430 |
|
|
|
5 |
C |
0.131 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
H |
0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.490 |
0.994 |
1.309 |
2.219 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.278 |
-5.826 |
3.459 |
y |
-5.826 |
-18.406 |
-0.203 |
z |
3.459 |
-0.203 |
-17.480 |
|
Traceless |
| x | y | z |
x |
1.665 |
-5.826 |
3.459 |
y |
-5.826 |
-1.527 |
-0.203 |
z |
3.459 |
-0.203 |
-0.138 |
|
Polar |
3z2-r2 | -0.275 |
x2-y2 | 2.128 |
xy | -5.826 |
xz | 3.459 |
yz | -0.203 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.142 |
-0.256 |
0.193 |
y |
-0.256 |
3.005 |
-0.058 |
z |
0.193 |
-0.058 |
1.585 |
<r2> (average value of r
2) Å
2
<r2> |
77.826 |
(<r2>)1/2 |
8.822 |