Vibrational Frequencies calculated at B1B95/6-311+G(3df,2p)
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 |
3164 |
3164 |
4.48 |
|
|
|
2 |
A1 |
2959 |
2959 |
174.85 |
|
|
|
3 |
A1 |
1519 |
1519 |
6.22 |
|
|
|
4 |
A1 |
1249 |
1249 |
24.03 |
|
|
|
5 |
A1 |
1012 |
1012 |
77.37 |
|
|
|
6 |
A1 |
771 |
771 |
1.36 |
|
|
|
7 |
A1 |
467 |
467 |
17.85 |
|
|
|
8 |
A2 |
1408 |
1408 |
0.00 |
|
|
|
9 |
A2 |
1261 |
1261 |
0.00 |
|
|
|
10 |
A2 |
996 |
996 |
0.00 |
|
|
|
11 |
E |
3161 |
3161 |
28.12 |
|
|
|
11 |
E |
3161 |
3161 |
28.12 |
|
|
|
12 |
E |
2945 |
2945 |
20.99 |
|
|
|
12 |
E |
2945 |
2945 |
20.97 |
|
|
|
13 |
E |
1504 |
1504 |
3.47 |
|
|
|
13 |
E |
1504 |
1504 |
3.47 |
|
|
|
14 |
E |
1445 |
1445 |
18.89 |
|
|
|
14 |
E |
1445 |
1445 |
18.88 |
|
|
|
15 |
E |
1343 |
1343 |
3.03 |
|
|
|
15 |
E |
1343 |
1343 |
3.03 |
|
|
|
16 |
E |
1216 |
1216 |
249.27 |
|
|
|
16 |
E |
1216 |
1216 |
249.26 |
|
|
|
17 |
E |
1095 |
1095 |
35.17 |
|
|
|
17 |
E |
1095 |
1095 |
35.18 |
|
|
|
18 |
E |
990 |
990 |
51.62 |
|
|
|
18 |
E |
990 |
990 |
51.63 |
|
|
|
19 |
E |
533 |
533 |
8.56 |
|
|
|
19 |
E |
533 |
533 |
8.56 |
|
|
|
20 |
E |
309 |
309 |
0.02 |
|
|
|
20 |
E |
309 |
309 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21943.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21943.9 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 B1B95/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.332 |
|
|
|
2 |
C |
0.332 |
|
|
|
3 |
C |
0.332 |
|
|
|
4 |
O |
-0.638 |
|
|
|
5 |
O |
-0.638 |
|
|
|
6 |
O |
-0.638 |
|
|
|
7 |
H |
0.142 |
|
|
|
8 |
H |
0.164 |
|
|
|
9 |
H |
0.142 |
|
|
|
10 |
H |
0.164 |
|
|
|
11 |
H |
0.142 |
|
|
|
12 |
H |
0.164 |
|
|
|
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 |
2.026 |
2.026 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.887 |
0.000 |
0.000 |
y |
0.000 |
-34.887 |
0.000 |
z |
0.000 |
0.000 |
-35.863 |
|
Traceless |
| x | y | z |
x |
0.488 |
0.000 |
0.000 |
y |
0.000 |
0.488 |
0.000 |
z |
0.000 |
0.000 |
-0.976 |
|
Polar |
3z2-r2 | -1.952 |
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 |
7.330 |
0.000 |
0.000 |
y |
0.000 |
7.329 |
0.000 |
z |
0.000 |
0.000 |
6.351 |
<r2> (average value of r
2) Å
2
<r2> |
124.462 |
(<r2>)1/2 |
11.156 |