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' |
4002 |
3613 |
113.05 |
|
|
|
2 |
A' |
3448 |
3114 |
3.76 |
|
|
|
3 |
A' |
3399 |
3069 |
2.14 |
|
|
|
4 |
A' |
3351 |
3025 |
5.33 |
|
|
|
5 |
A' |
1931 |
1744 |
426.19 |
|
|
|
6 |
A' |
1831 |
1653 |
72.18 |
|
|
|
7 |
A' |
1596 |
1441 |
27.06 |
|
|
|
8 |
A' |
1504 |
1358 |
95.44 |
|
|
|
9 |
A' |
1449 |
1309 |
5.29 |
|
|
|
10 |
A' |
1300 |
1174 |
144.59 |
|
|
|
11 |
A' |
1145 |
1034 |
134.59 |
|
|
|
12 |
A' |
905 |
817 |
3.73 |
|
|
|
13 |
A' |
635 |
573 |
44.53 |
|
|
|
14 |
A' |
583 |
527 |
25.78 |
|
|
|
15 |
A' |
308 |
278 |
1.76 |
|
|
|
16 |
A" |
1198 |
1082 |
26.54 |
|
|
|
17 |
A" |
1143 |
1032 |
63.33 |
|
|
|
18 |
A" |
906 |
818 |
75.79 |
|
|
|
19 |
A" |
641 |
579 |
188.39 |
|
|
|
20 |
A" |
532 |
481 |
31.53 |
|
|
|
21 |
A" |
144 |
130 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15975.4 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 14424.2 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 |
O |
-0.748 |
-0.838 |
|
|
2 |
H |
0.442 |
0.520 |
|
|
3 |
O |
-0.560 |
-0.731 |
|
|
4 |
C |
0.740 |
1.142 |
|
|
5 |
C |
-0.217 |
-0.425 |
|
|
6 |
H |
0.230 |
0.175 |
|
|
7 |
C |
-0.299 |
-0.120 |
|
|
8 |
H |
0.224 |
0.136 |
|
|
9 |
H |
0.189 |
0.140 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.946 |
-2.485 |
0.000 |
2.659 |
CHELPG |
0.941 |
-2.539 |
0.000 |
2.707 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.182 |
6.230 |
0.000 |
y |
6.230 |
-29.924 |
0.000 |
z |
0.000 |
0.000 |
-30.227 |
|
Traceless |
| x | y | z |
x |
3.894 |
6.230 |
0.000 |
y |
6.230 |
-1.720 |
0.000 |
z |
0.000 |
0.000 |
-2.174 |
|
Polar |
3z2-r2 | -4.349 |
x2-y2 | 3.742 |
xy | 6.230 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.848 |
-0.616 |
0.000 |
y |
-0.616 |
8.002 |
0.000 |
z |
0.000 |
0.000 |
1.878 |
<r2> (average value of r
2) Å
2
<r2> |
109.516 |
(<r2>)1/2 |
10.465 |