Vibrational Frequencies calculated at HF/cc-pVTZ
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 |
3371 |
3068 |
24.40 |
|
|
|
2 |
A |
3261 |
2968 |
37.32 |
|
|
|
3 |
A |
3232 |
2942 |
33.11 |
|
|
|
4 |
A |
3199 |
2912 |
64.21 |
|
|
|
5 |
A |
3146 |
2863 |
57.43 |
|
|
|
6 |
A |
1627 |
1481 |
5.87 |
|
|
|
7 |
A |
1625 |
1479 |
8.23 |
|
|
|
8 |
A |
1616 |
1470 |
5.44 |
|
|
|
9 |
A |
1581 |
1439 |
9.18 |
|
|
|
10 |
A |
1389 |
1264 |
171.52 |
|
|
|
11 |
A |
1366 |
1243 |
87.99 |
|
|
|
12 |
A |
1284 |
1168 |
4.25 |
|
|
|
13 |
A |
1226 |
1116 |
17.26 |
|
|
|
14 |
A |
1054 |
959 |
34.22 |
|
|
|
15 |
A |
777 |
707 |
26.41 |
|
|
|
16 |
A |
453 |
413 |
3.85 |
|
|
|
17 |
A |
281 |
255 |
9.64 |
|
|
|
18 |
A |
179 |
163 |
1.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15333.6 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 13955.1 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.283 |
|
|
|
2 |
C |
-0.046 |
|
|
|
3 |
C |
-0.118 |
|
|
|
4 |
H |
0.106 |
|
|
|
5 |
H |
0.069 |
|
|
|
6 |
H |
0.064 |
|
|
|
7 |
H |
0.123 |
|
|
|
8 |
H |
0.086 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.610 |
1.114 |
-0.245 |
1.294 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.580 |
-0.092 |
-0.452 |
y |
-0.092 |
-19.781 |
-0.423 |
z |
-0.452 |
-0.423 |
-20.257 |
|
Traceless |
| x | y | z |
x |
3.439 |
-0.092 |
-0.452 |
y |
-0.092 |
-1.363 |
-0.423 |
z |
-0.452 |
-0.423 |
-2.077 |
|
Polar |
3z2-r2 | -4.153 |
x2-y2 | 3.201 |
xy | -0.092 |
xz | -0.452 |
yz | -0.423 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.825 |
0.031 |
-0.013 |
y |
0.031 |
3.784 |
-0.077 |
z |
-0.013 |
-0.077 |
3.429 |
<r2> (average value of r
2) Å
2
<r2> |
48.048 |
(<r2>)1/2 |
6.932 |