Vibrational Frequencies calculated at B2PLYP/aug-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 |
3047 |
2928 |
66.54 |
127.81 |
0.24 |
0.39 |
2 |
A1 |
1876 |
1803 |
25.43 |
49.08 |
0.14 |
0.25 |
3 |
A1 |
1446 |
1390 |
0.13 |
4.50 |
0.37 |
0.54 |
4 |
A1 |
1134 |
1090 |
97.96 |
3.01 |
0.08 |
0.14 |
5 |
A1 |
534 |
513 |
0.35 |
10.37 |
0.21 |
0.35 |
6 |
A1 |
278 |
267 |
13.78 |
0.60 |
0.31 |
0.47 |
7 |
A2 |
1021 |
981 |
0.00 |
0.38 |
0.75 |
0.86 |
8 |
A2 |
179 |
172 |
0.00 |
0.46 |
0.75 |
0.86 |
9 |
B1 |
1029 |
989 |
0.03 |
1.34 |
0.75 |
0.86 |
10 |
B1 |
130 |
125 |
5.00 |
0.07 |
0.75 |
0.86 |
11 |
B2 |
3025 |
2907 |
2.21 |
0.24 |
0.75 |
0.86 |
12 |
B2 |
1797 |
1727 |
679.96 |
2.40 |
0.75 |
0.86 |
13 |
B2 |
1390 |
1336 |
6.97 |
4.06 |
0.75 |
0.86 |
14 |
B2 |
1061 |
1019 |
701.57 |
2.32 |
0.75 |
0.86 |
15 |
B2 |
708 |
680 |
47.06 |
0.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9326.3 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 8962.6 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.100 |
|
|
|
2 |
C |
0.055 |
|
|
|
3 |
C |
0.055 |
|
|
|
4 |
O |
-0.522 |
|
|
|
5 |
O |
-0.522 |
|
|
|
6 |
H |
0.517 |
|
|
|
7 |
H |
0.517 |
|
|
|
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 |
-3.377 |
3.377 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.695 |
0.000 |
0.000 |
y |
0.000 |
-39.469 |
0.000 |
z |
0.000 |
0.000 |
-26.302 |
|
Traceless |
| x | y | z |
x |
6.191 |
0.000 |
0.000 |
y |
0.000 |
-12.971 |
0.000 |
z |
0.000 |
0.000 |
6.780 |
|
Polar |
3z2-r2 | 13.561 |
x2-y2 | 12.775 |
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 |
3.506 |
0.000 |
0.000 |
y |
0.000 |
8.110 |
0.000 |
z |
0.000 |
0.000 |
4.960 |
<r2> (average value of r
2) Å
2
<r2> |
125.246 |
(<r2>)1/2 |
11.191 |