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 |
3292 |
2991 |
2.10 |
|
|
|
2 |
A |
3212 |
2918 |
1.17 |
|
|
|
3 |
A |
1683 |
1529 |
0.06 |
|
|
|
4 |
A |
1588 |
1443 |
35.06 |
|
|
|
5 |
A |
1355 |
1231 |
3.47 |
|
|
|
6 |
A |
1286 |
1168 |
18.63 |
|
|
|
7 |
A |
1235 |
1122 |
40.32 |
|
|
|
8 |
A |
1091 |
991 |
13.21 |
|
|
|
9 |
A |
1045 |
950 |
81.19 |
|
|
|
10 |
A |
842 |
765 |
0.00 |
|
|
|
11 |
A |
387 |
352 |
7.64 |
|
|
|
12 |
B |
3292 |
2991 |
59.58 |
|
|
|
13 |
B |
3208 |
2915 |
152.42 |
|
|
|
14 |
B |
1669 |
1516 |
5.98 |
|
|
|
15 |
B |
1517 |
1379 |
5.11 |
|
|
|
16 |
B |
1349 |
1226 |
4.86 |
|
|
|
17 |
B |
1273 |
1157 |
33.42 |
|
|
|
18 |
B |
1242 |
1129 |
245.58 |
|
|
|
19 |
B |
1093 |
993 |
4.52 |
|
|
|
20 |
B |
804 |
731 |
4.40 |
|
|
|
21 |
B |
182 |
165 |
22.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16322.5 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 14830.6 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 |
O |
-0.344 |
|
|
|
2 |
C |
0.183 |
|
|
|
3 |
C |
0.183 |
|
|
|
4 |
O |
-0.175 |
|
|
|
5 |
O |
-0.175 |
|
|
|
6 |
H |
0.074 |
|
|
|
7 |
H |
0.074 |
|
|
|
8 |
H |
0.090 |
|
|
|
9 |
H |
0.090 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.269 |
1.269 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.238 |
-0.207 |
0.000 |
y |
-0.207 |
-22.905 |
0.000 |
z |
0.000 |
0.000 |
-34.492 |
|
Traceless |
| x | y | z |
x |
0.461 |
-0.207 |
0.000 |
y |
-0.207 |
8.460 |
0.000 |
z |
0.000 |
0.000 |
-8.921 |
|
Polar |
3z2-r2 | -17.841 |
x2-y2 | -5.332 |
xy | -0.207 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.027 |
0.236 |
0.000 |
y |
0.236 |
5.638 |
0.000 |
z |
0.000 |
0.000 |
3.913 |
<r2> (average value of r
2) Å
2
<r2> |
81.942 |
(<r2>)1/2 |
9.052 |