Vibrational Frequencies calculated at B3PW91/6-31G*
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' |
3722 |
3561 |
48.09 |
|
|
|
2 |
A' |
3155 |
3018 |
20.58 |
|
|
|
3 |
A' |
3077 |
2944 |
18.86 |
|
|
|
4 |
A' |
3066 |
2933 |
12.56 |
|
|
|
5 |
A' |
1867 |
1786 |
258.07 |
|
|
|
6 |
A' |
1525 |
1459 |
12.02 |
|
|
|
7 |
A' |
1485 |
1420 |
14.59 |
|
|
|
8 |
A' |
1444 |
1382 |
10.34 |
|
|
|
9 |
A' |
1429 |
1368 |
56.49 |
|
|
|
10 |
A' |
1325 |
1268 |
1.41 |
|
|
|
11 |
A' |
1192 |
1141 |
245.90 |
|
|
|
12 |
A' |
1102 |
1054 |
45.92 |
|
|
|
13 |
A' |
1024 |
980 |
2.62 |
|
|
|
14 |
A' |
828 |
793 |
12.68 |
|
|
|
15 |
A' |
615 |
589 |
21.09 |
|
|
|
16 |
A' |
468 |
447 |
21.34 |
|
|
|
17 |
A' |
249 |
239 |
2.93 |
|
|
|
18 |
A" |
3162 |
3025 |
19.74 |
|
|
|
19 |
A" |
3102 |
2967 |
4.55 |
|
|
|
20 |
A" |
1520 |
1455 |
6.95 |
|
|
|
21 |
A" |
1292 |
1236 |
0.09 |
|
|
|
22 |
A" |
1118 |
1069 |
0.42 |
|
|
|
23 |
A" |
819 |
784 |
23.05 |
|
|
|
24 |
A" |
681 |
651 |
98.32 |
|
|
|
25 |
A" |
523 |
500 |
21.23 |
|
|
|
26 |
A" |
211 |
201 |
0.01 |
|
|
|
27 |
A" |
38 |
36 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20019.9 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 19153.0 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 B3PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.586 |
|
|
|
2 |
C |
-0.410 |
|
|
|
3 |
C |
-0.507 |
|
|
|
4 |
O |
-0.580 |
|
|
|
5 |
O |
-0.464 |
|
|
|
6 |
H |
0.204 |
|
|
|
7 |
H |
0.204 |
|
|
|
8 |
H |
0.170 |
|
|
|
9 |
H |
0.188 |
|
|
|
10 |
H |
0.188 |
|
|
|
11 |
H |
0.421 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.455 |
-0.220 |
0.000 |
1.472 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.176 |
-0.469 |
0.000 |
y |
-0.469 |
-24.672 |
0.000 |
z |
0.000 |
0.000 |
-28.930 |
|
Traceless |
| x | y | z |
x |
-7.375 |
-0.469 |
0.000 |
y |
-0.469 |
6.881 |
0.000 |
z |
0.000 |
0.000 |
0.494 |
|
Polar |
3z2-r2 | 0.987 |
x2-y2 | -9.504 |
xy | -0.469 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.822 |
-0.082 |
0.000 |
y |
-0.082 |
6.351 |
0.000 |
z |
0.000 |
0.000 |
4.149 |
<r2> (average value of r
2) Å
2
<r2> |
123.641 |
(<r2>)1/2 |
11.119 |