Vibrational Frequencies calculated at HF/CEP-121G*
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' |
4081 |
3687 |
94.23 |
|
|
|
2 |
A' |
3735 |
3374 |
1.13 |
|
|
|
3 |
A' |
3231 |
2919 |
25.33 |
|
|
|
4 |
A' |
1979 |
1788 |
436.16 |
|
|
|
5 |
A' |
1853 |
1674 |
23.34 |
|
|
|
6 |
A' |
1600 |
1446 |
9.05 |
|
|
|
7 |
A' |
1555 |
1405 |
27.90 |
|
|
|
8 |
A' |
1431 |
1293 |
12.92 |
|
|
|
9 |
A' |
1296 |
1171 |
326.11 |
|
|
|
10 |
A' |
1215 |
1098 |
46.74 |
|
|
|
11 |
A' |
1051 |
949 |
201.07 |
|
|
|
12 |
A' |
900 |
813 |
57.06 |
|
|
|
13 |
A' |
687 |
621 |
16.91 |
|
|
|
14 |
A' |
494 |
447 |
33.51 |
|
|
|
15 |
A' |
275 |
248 |
10.58 |
|
|
|
16 |
A" |
3810 |
3442 |
2.52 |
|
|
|
17 |
A" |
3274 |
2957 |
22.40 |
|
|
|
18 |
A" |
1507 |
1362 |
0.13 |
|
|
|
19 |
A" |
1288 |
1164 |
2.17 |
|
|
|
20 |
A" |
997 |
901 |
3.74 |
|
|
|
21 |
A" |
695 |
628 |
138.65 |
|
|
|
22 |
A" |
548 |
495 |
38.15 |
|
|
|
23 |
A" |
256 |
231 |
60.62 |
|
|
|
24 |
A" |
73 |
66 |
4.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18915.9 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 17088.6 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.425 |
|
|
|
2 |
O |
-0.419 |
|
|
|
3 |
O |
-0.550 |
|
|
|
4 |
C |
-0.267 |
|
|
|
5 |
N |
-0.713 |
|
|
|
6 |
H |
0.471 |
|
|
|
7 |
H |
0.198 |
|
|
|
8 |
H |
0.198 |
|
|
|
9 |
H |
0.328 |
|
|
|
10 |
H |
0.328 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.913 |
0.977 |
0.000 |
1.337 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.029 |
-2.805 |
0.000 |
y |
-2.805 |
-30.399 |
0.000 |
z |
0.000 |
0.000 |
-27.028 |
|
Traceless |
| x | y | z |
x |
-4.316 |
-2.805 |
0.000 |
y |
-2.805 |
-0.370 |
0.000 |
z |
0.000 |
0.000 |
4.686 |
|
Polar |
3z2-r2 | 9.372 |
x2-y2 | -2.630 |
xy | -2.805 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |