Vibrational Frequencies calculated at B2PLYP/cc-pVTZ
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 |
3340 |
3204 |
0.25 |
|
|
|
2 |
A1 |
1911 |
1833 |
627.72 |
|
|
|
3 |
A1 |
1668 |
1600 |
3.30 |
|
|
|
4 |
A1 |
1194 |
1145 |
131.28 |
|
|
|
5 |
A1 |
1124 |
1078 |
36.50 |
|
|
|
6 |
A1 |
894 |
857 |
35.94 |
|
|
|
7 |
A1 |
742 |
712 |
3.03 |
|
|
|
8 |
A2 |
835 |
801 |
0.00 |
|
|
|
9 |
A2 |
584 |
560 |
0.00 |
|
|
|
10 |
B1 |
784 |
752 |
0.80 |
|
|
|
11 |
B1 |
722 |
693 |
84.52 |
|
|
|
12 |
B1 |
243 |
233 |
0.75 |
|
|
|
13 |
B2 |
3315 |
3181 |
9.31 |
|
|
|
14 |
B2 |
1373 |
1317 |
24.13 |
|
|
|
15 |
B2 |
1102 |
1057 |
98.99 |
|
|
|
16 |
B2 |
1030 |
988 |
34.31 |
|
|
|
17 |
B2 |
898 |
861 |
0.04 |
|
|
|
18 |
B2 |
526 |
504 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11140.6 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10688.3 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 B2PLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.313 |
|
|
|
2 |
O |
-0.256 |
|
|
|
3 |
O |
-0.164 |
|
|
|
4 |
O |
-0.164 |
|
|
|
5 |
C |
-0.039 |
|
|
|
6 |
C |
-0.039 |
|
|
|
7 |
H |
0.175 |
|
|
|
8 |
H |
0.175 |
|
|
|
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 |
-4.535 |
4.535 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.141 |
0.000 |
0.000 |
y |
0.000 |
-32.619 |
0.000 |
z |
0.000 |
0.000 |
-33.459 |
|
Traceless |
| x | y | z |
x |
-0.102 |
0.000 |
0.000 |
y |
0.000 |
0.681 |
0.000 |
z |
0.000 |
0.000 |
-0.579 |
|
Polar |
3z2-r2 | -1.157 |
x2-y2 | -0.522 |
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 |
3.511 |
0.000 |
0.000 |
y |
0.000 |
6.009 |
0.000 |
z |
0.000 |
0.000 |
7.633 |
<r2> (average value of r
2) Å
2
<r2> |
114.441 |
(<r2>)1/2 |
10.698 |