Vibrational Frequencies calculated at B3PW91/STO-3G
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 |
3554 |
3145 |
6.38 |
97.01 |
0.12 |
0.21 |
2 |
A1 |
3517 |
3112 |
25.82 |
21.99 |
0.51 |
0.67 |
3 |
A1 |
1619 |
1433 |
4.19 |
15.39 |
0.33 |
0.49 |
4 |
A1 |
1516 |
1342 |
14.97 |
17.13 |
0.46 |
0.63 |
5 |
A1 |
1221 |
1080 |
0.81 |
22.73 |
0.31 |
0.47 |
6 |
A1 |
1145 |
1013 |
0.72 |
9.94 |
0.45 |
0.62 |
7 |
A1 |
1071 |
947 |
11.89 |
1.41 |
0.15 |
0.27 |
8 |
A1 |
907 |
803 |
6.69 |
0.17 |
0.46 |
0.63 |
9 |
A2 |
941 |
832 |
0.00 |
1.05 |
0.75 |
0.86 |
10 |
A2 |
771 |
683 |
0.00 |
2.26 |
0.75 |
0.86 |
11 |
A2 |
635 |
562 |
0.00 |
0.26 |
0.75 |
0.86 |
12 |
B1 |
903 |
799 |
0.05 |
0.76 |
0.75 |
0.86 |
13 |
B1 |
783 |
693 |
45.74 |
0.34 |
0.75 |
0.86 |
14 |
B1 |
613 |
542 |
1.55 |
1.46 |
0.75 |
0.86 |
15 |
B2 |
3538 |
3131 |
26.24 |
2.25 |
0.75 |
0.86 |
16 |
B2 |
3507 |
3104 |
12.03 |
66.25 |
0.75 |
0.86 |
17 |
B2 |
1715 |
1517 |
4.13 |
0.11 |
0.75 |
0.86 |
18 |
B2 |
1378 |
1220 |
5.31 |
0.23 |
0.75 |
0.86 |
19 |
B2 |
1278 |
1131 |
3.81 |
2.11 |
0.75 |
0.86 |
20 |
B2 |
1135 |
1005 |
1.68 |
5.88 |
0.75 |
0.86 |
21 |
B2 |
921 |
815 |
0.01 |
3.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16332.6 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 14454.4 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 B3PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.122 |
|
|
|
2 |
C |
-0.008 |
|
|
|
3 |
C |
-0.008 |
|
|
|
4 |
C |
-0.119 |
|
|
|
5 |
C |
-0.119 |
|
|
|
6 |
H |
0.098 |
|
|
|
7 |
H |
0.098 |
|
|
|
8 |
H |
0.090 |
|
|
|
9 |
H |
0.090 |
|
|
|
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 |
-0.272 |
0.272 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.160 |
0.000 |
0.000 |
y |
0.000 |
-23.265 |
0.000 |
z |
0.000 |
0.000 |
-26.237 |
|
Traceless |
| x | y | z |
x |
-3.409 |
0.000 |
0.000 |
y |
0.000 |
3.933 |
0.000 |
z |
0.000 |
0.000 |
-0.524 |
|
Polar |
3z2-r2 | -1.048 |
x2-y2 | -4.895 |
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 |
0.752 |
0.000 |
0.000 |
y |
0.000 |
4.776 |
0.000 |
z |
0.000 |
0.000 |
4.222 |
<r2> (average value of r
2) Å
2
<r2> |
82.232 |
(<r2>)1/2 |
9.068 |