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' |
3790 |
3626 |
44.97 |
|
|
|
2 |
A' |
3229 |
3089 |
5.45 |
|
|
|
3 |
A' |
3221 |
3082 |
22.45 |
|
|
|
4 |
A' |
3206 |
3067 |
22.23 |
|
|
|
5 |
A' |
3198 |
3060 |
0.11 |
|
|
|
6 |
A' |
3176 |
3039 |
16.70 |
|
|
|
7 |
A' |
1683 |
1610 |
47.40 |
|
|
|
8 |
A' |
1669 |
1596 |
36.72 |
|
|
|
9 |
A' |
1555 |
1487 |
54.96 |
|
|
|
10 |
A' |
1522 |
1456 |
31.61 |
|
|
|
11 |
A' |
1397 |
1337 |
28.52 |
|
|
|
12 |
A' |
1373 |
1313 |
14.45 |
|
|
|
13 |
A' |
1319 |
1262 |
77.30 |
|
|
|
14 |
A' |
1215 |
1162 |
143.21 |
|
|
|
15 |
A' |
1202 |
1150 |
4.98 |
|
|
|
16 |
A' |
1188 |
1136 |
5.80 |
|
|
|
17 |
A' |
1107 |
1059 |
12.08 |
|
|
|
18 |
A' |
1057 |
1012 |
4.50 |
|
|
|
19 |
A' |
1014 |
970 |
0.82 |
|
|
|
20 |
A' |
837 |
801 |
17.21 |
|
|
|
21 |
A' |
629 |
602 |
0.35 |
|
|
|
22 |
A' |
534 |
511 |
1.06 |
|
|
|
23 |
A' |
406 |
389 |
10.52 |
|
|
|
24 |
A" |
981 |
939 |
0.19 |
|
|
|
25 |
A" |
954 |
913 |
0.10 |
|
|
|
26 |
A" |
885 |
847 |
6.94 |
|
|
|
27 |
A" |
823 |
787 |
0.01 |
|
|
|
28 |
A" |
762 |
729 |
62.81 |
|
|
|
29 |
A" |
700 |
669 |
14.26 |
|
|
|
30 |
A" |
517 |
495 |
7.92 |
|
|
|
31 |
A" |
420 |
402 |
0.20 |
|
|
|
32 |
A" |
367 |
351 |
125.82 |
|
|
|
33 |
A" |
233 |
223 |
0.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23084.5 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 22084.9 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 |
0.348 |
|
|
0.396 |
2 |
C |
-0.230 |
|
|
-0.357 |
3 |
C |
-0.167 |
|
|
-0.059 |
4 |
C |
-0.170 |
|
|
-0.230 |
5 |
C |
-0.168 |
|
|
-0.098 |
6 |
C |
-0.193 |
|
|
-0.262 |
7 |
O |
-0.652 |
|
|
-0.557 |
8 |
H |
0.420 |
|
|
0.416 |
9 |
H |
0.151 |
|
|
0.159 |
10 |
H |
0.163 |
|
|
0.131 |
11 |
H |
0.159 |
|
|
0.148 |
12 |
H |
0.164 |
|
|
0.137 |
13 |
H |
0.174 |
|
|
0.177 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.371 |
0.063 |
0.000 |
1.373 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-1.299 |
0.144 |
0.000 |
1.306 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.533 |
-4.418 |
0.000 |
y |
-4.418 |
-36.301 |
0.000 |
z |
0.000 |
0.000 |
-43.868 |
|
Traceless |
| x | y | z |
x |
5.552 |
-4.418 |
0.000 |
y |
-4.418 |
2.899 |
0.000 |
z |
0.000 |
0.000 |
-8.450 |
|
Polar |
3z2-r2 | -16.901 |
x2-y2 | 1.769 |
xy | -4.418 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.889 |
-0.258 |
0.000 |
y |
-0.258 |
12.043 |
-0.001 |
z |
0.000 |
-0.001 |
3.419 |
<r2> (average value of r
2) Å
2
<r2> |
185.620 |
(<r2>)1/2 |
13.624 |