Vibrational Frequencies calculated at mPW1PW91/TZVP
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 |
3117 |
2973 |
13.65 |
227.00 |
0.09 |
0.16 |
2 |
A1 |
1552 |
1480 |
3.65 |
1.95 |
0.54 |
0.70 |
3 |
A1 |
1323 |
1262 |
14.86 |
28.35 |
0.14 |
0.24 |
4 |
A1 |
1160 |
1107 |
0.04 |
1.01 |
0.41 |
0.58 |
5 |
A1 |
918 |
876 |
73.70 |
11.46 |
0.73 |
0.85 |
6 |
A2 |
3194 |
3048 |
0.00 |
109.66 |
0.75 |
0.86 |
7 |
A2 |
1180 |
1126 |
0.00 |
1.73 |
0.75 |
0.86 |
8 |
A2 |
1052 |
1004 |
0.00 |
0.08 |
0.75 |
0.86 |
9 |
B1 |
3209 |
3062 |
44.69 |
18.78 |
0.75 |
0.86 |
10 |
B1 |
1181 |
1127 |
3.77 |
8.91 |
0.75 |
0.86 |
11 |
B1 |
825 |
787 |
0.03 |
6.14 |
0.75 |
0.86 |
12 |
B2 |
3109 |
2966 |
35.66 |
11.31 |
0.75 |
0.86 |
13 |
B2 |
1511 |
1442 |
0.04 |
6.20 |
0.75 |
0.86 |
14 |
B2 |
1153 |
1100 |
3.58 |
3.02 |
0.75 |
0.86 |
15 |
B2 |
887 |
847 |
12.79 |
3.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12685.3 cm
-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 12101.7 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 mPW1PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.253 |
|
|
|
2 |
C |
-0.122 |
|
|
|
3 |
C |
-0.122 |
|
|
|
4 |
H |
0.124 |
|
|
|
5 |
H |
0.124 |
|
|
|
6 |
H |
0.124 |
|
|
|
7 |
H |
0.124 |
|
|
|
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 |
-2.018 |
2.018 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.251 |
0.000 |
0.000 |
y |
0.000 |
-16.371 |
0.000 |
z |
0.000 |
0.000 |
-20.800 |
|
Traceless |
| x | y | z |
x |
1.335 |
0.000 |
0.000 |
y |
0.000 |
2.654 |
0.000 |
z |
0.000 |
0.000 |
-3.989 |
|
Polar |
3z2-r2 | -7.978 |
x2-y2 | -0.880 |
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 |
3.556 |
0.000 |
0.000 |
y |
0.000 |
4.541 |
0.000 |
z |
0.000 |
0.000 |
3.227 |
<r2> (average value of r
2) Å
2
<r2> |
36.262 |
(<r2>)1/2 |
6.022 |