Vibrational Frequencies calculated at B3LYP/CEP-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' |
3801 |
3671 |
40.07 |
|
|
|
2 |
A' |
3199 |
3090 |
7.92 |
|
|
|
3 |
A' |
3189 |
3080 |
24.78 |
|
|
|
4 |
A' |
3170 |
3062 |
27.53 |
|
|
|
5 |
A' |
3156 |
3048 |
0.57 |
|
|
|
6 |
A' |
3140 |
3032 |
12.90 |
|
|
|
7 |
A' |
1659 |
1602 |
32.09 |
|
|
|
8 |
A' |
1649 |
1592 |
56.23 |
|
|
|
9 |
A' |
1517 |
1465 |
60.82 |
|
|
|
10 |
A' |
1491 |
1439 |
33.30 |
|
|
|
11 |
A' |
1393 |
1345 |
17.75 |
|
|
|
12 |
A' |
1342 |
1296 |
25.30 |
|
|
|
13 |
A' |
1267 |
1224 |
83.43 |
|
|
|
14 |
A' |
1197 |
1156 |
142.65 |
|
|
|
15 |
A' |
1172 |
1132 |
7.44 |
|
|
|
16 |
A' |
1154 |
1115 |
3.23 |
|
|
|
17 |
A' |
1084 |
1047 |
13.36 |
|
|
|
18 |
A' |
1037 |
1001 |
8.35 |
|
|
|
19 |
A' |
984 |
950 |
0.07 |
|
|
|
20 |
A' |
808 |
781 |
21.80 |
|
|
|
21 |
A' |
605 |
584 |
0.47 |
|
|
|
22 |
A' |
512 |
495 |
1.10 |
|
|
|
23 |
A' |
396 |
382 |
10.58 |
|
|
|
24 |
A" |
997 |
963 |
0.14 |
|
|
|
25 |
A" |
980 |
946 |
0.03 |
|
|
|
26 |
A" |
902 |
871 |
6.51 |
|
|
|
27 |
A" |
841 |
812 |
0.08 |
|
|
|
28 |
A" |
772 |
745 |
122.22 |
|
|
|
29 |
A" |
679 |
655 |
14.29 |
|
|
|
30 |
A" |
508 |
491 |
18.41 |
|
|
|
31 |
A" |
410 |
396 |
1.30 |
|
|
|
32 |
A" |
324 |
313 |
113.83 |
|
|
|
33 |
A" |
229 |
221 |
0.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22781.2 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 21999.8 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 B3LYP/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.056 |
|
|
|
2 |
C |
-0.267 |
|
|
|
3 |
C |
-0.326 |
|
|
|
4 |
C |
-0.277 |
|
|
|
5 |
C |
-0.336 |
|
|
|
6 |
C |
-0.266 |
|
|
|
7 |
O |
-0.322 |
|
|
|
8 |
H |
0.387 |
|
|
|
9 |
H |
0.279 |
|
|
|
10 |
H |
0.289 |
|
|
|
11 |
H |
0.294 |
|
|
|
12 |
H |
0.288 |
|
|
|
13 |
H |
0.313 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.396 |
-0.142 |
0.000 |
1.403 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.218 |
-4.570 |
0.000 |
y |
-4.570 |
-36.705 |
0.000 |
z |
0.000 |
0.000 |
-44.967 |
|
Traceless |
| x | y | z |
x |
6.618 |
-4.570 |
0.000 |
y |
-4.570 |
2.888 |
0.000 |
z |
0.000 |
0.000 |
-9.506 |
|
Polar |
3z2-r2 | -19.012 |
x2-y2 | 2.487 |
xy | -4.570 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.309 |
-0.244 |
-0.001 |
y |
-0.244 |
12.590 |
0.000 |
z |
-0.001 |
0.000 |
4.432 |
<r2> (average value of r
2) Å
2
<r2> |
153.216 |
(<r2>)1/2 |
12.378 |