Vibrational Frequencies calculated at B1B95/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3168 |
3041 |
7.18 |
|
|
|
2 |
A1 |
2946 |
2828 |
203.32 |
|
|
|
3 |
A1 |
1502 |
1442 |
5.73 |
|
|
|
4 |
A1 |
1240 |
1190 |
27.85 |
|
|
|
5 |
A1 |
1002 |
962 |
90.68 |
|
|
|
6 |
A1 |
767 |
736 |
1.85 |
|
|
|
7 |
A1 |
452 |
434 |
16.46 |
|
|
|
8 |
A2 |
1398 |
1342 |
0.00 |
|
|
|
9 |
A2 |
1254 |
1204 |
0.00 |
|
|
|
10 |
A2 |
979 |
940 |
0.18 |
|
|
|
11 |
E |
3164 |
3038 |
32.26 |
|
|
|
11 |
E |
3164 |
3038 |
32.23 |
|
|
|
12 |
E |
2930 |
2813 |
22.94 |
|
|
|
12 |
E |
2930 |
2813 |
22.99 |
|
|
|
13 |
E |
1488 |
1429 |
4.40 |
|
|
|
13 |
E |
1488 |
1429 |
4.40 |
|
|
|
14 |
E |
1445 |
1387 |
25.72 |
|
|
|
14 |
E |
1445 |
1387 |
25.70 |
|
|
|
15 |
E |
1336 |
1283 |
1.46 |
|
|
|
15 |
E |
1336 |
1283 |
1.46 |
|
|
|
16 |
E |
1206 |
1158 |
249.69 |
|
|
|
16 |
E |
1206 |
1158 |
249.64 |
|
|
|
17 |
E |
1086 |
1042 |
35.79 |
|
|
|
17 |
E |
1086 |
1042 |
35.85 |
|
|
|
18 |
E |
980 |
941 |
49.03 |
|
|
|
18 |
E |
980 |
941 |
49.01 |
|
|
|
19 |
E |
527 |
506 |
8.31 |
|
|
|
19 |
E |
527 |
506 |
8.31 |
|
|
|
20 |
E |
291 |
279 |
0.04 |
|
|
|
20 |
E |
291 |
279 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21805.9 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 20935.9 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 B1B95/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.071 |
|
|
|
2 |
C |
0.071 |
|
|
|
3 |
C |
0.071 |
|
|
|
4 |
O |
-0.328 |
|
|
|
5 |
O |
-0.328 |
|
|
|
6 |
O |
-0.328 |
|
|
|
7 |
H |
0.143 |
|
|
|
8 |
H |
0.114 |
|
|
|
9 |
H |
0.143 |
|
|
|
10 |
H |
0.114 |
|
|
|
11 |
H |
0.143 |
|
|
|
12 |
H |
0.114 |
|
|
|
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 |
1.991 |
1.991 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.605 |
0.000 |
0.000 |
y |
0.000 |
-34.605 |
0.000 |
z |
0.000 |
0.000 |
-35.551 |
|
Traceless |
| x | y | z |
x |
0.473 |
0.000 |
0.000 |
y |
0.000 |
0.473 |
0.000 |
z |
0.000 |
0.000 |
-0.946 |
|
Polar |
3z2-r2 | -1.892 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.405 |
0.000 |
0.000 |
y |
0.000 |
6.407 |
-0.000 |
z |
0.000 |
-0.000 |
5.427 |
<r2> (average value of r
2) Å
2
<r2> |
124.832 |
(<r2>)1/2 |
11.173 |