Vibrational Frequencies calculated at LSDA/cc-pVDZ
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 |
3624 |
3584 |
21.53 |
|
|
|
2 |
A |
3079 |
3046 |
6.91 |
|
|
|
3 |
A |
1496 |
1479 |
30.25 |
|
|
|
4 |
A |
1287 |
1273 |
0.40 |
|
|
|
5 |
A |
1172 |
1159 |
28.52 |
|
|
|
6 |
A |
941 |
931 |
60.41 |
|
|
|
7 |
A |
893 |
883 |
27.04 |
|
|
|
8 |
A |
590 |
584 |
104.72 |
|
|
|
9 |
A |
495 |
490 |
7.67 |
|
|
|
10 |
A |
326 |
323 |
11.05 |
|
|
|
11 |
A |
124 |
123 |
0.06 |
|
|
|
12 |
B |
3626 |
3586 |
28.79 |
|
|
|
13 |
B |
3078 |
3044 |
12.45 |
|
|
|
14 |
B |
2047 |
2025 |
356.89 |
|
|
|
15 |
B |
1334 |
1319 |
57.84 |
|
|
|
16 |
B |
1237 |
1224 |
75.76 |
|
|
|
17 |
B |
1134 |
1121 |
442.86 |
|
|
|
18 |
B |
843 |
833 |
16.13 |
|
|
|
19 |
B |
602 |
595 |
87.69 |
|
|
|
20 |
B |
567 |
560 |
58.22 |
|
|
|
21 |
B |
147 |
146 |
0.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14320.8 cm
-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 14163.3 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 LSDA/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.097 |
|
|
|
2 |
C |
-0.160 |
|
|
|
3 |
C |
-0.160 |
|
|
|
4 |
O |
-0.127 |
|
|
|
5 |
O |
-0.127 |
|
|
|
6 |
H |
0.077 |
|
|
|
7 |
H |
0.077 |
|
|
|
8 |
H |
0.162 |
|
|
|
9 |
H |
0.162 |
|
|
|
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 |
-0.889 |
0.889 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.739 |
-0.664 |
0.000 |
y |
-0.664 |
-33.948 |
0.000 |
z |
0.000 |
0.000 |
-26.636 |
|
Traceless |
| x | y | z |
x |
4.553 |
-0.664 |
0.000 |
y |
-0.664 |
-7.761 |
0.000 |
z |
0.000 |
0.000 |
3.208 |
|
Polar |
3z2-r2 | 6.416 |
x2-y2 | 8.210 |
xy | -0.664 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.439 |
0.981 |
0.000 |
y |
0.981 |
10.533 |
0.000 |
z |
0.000 |
0.000 |
4.200 |
<r2> (average value of r
2) Å
2
<r2> |
147.121 |
(<r2>)1/2 |
12.129 |