Vibrational Frequencies calculated at B3PW91/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3359 |
3222 |
68.42 |
|
|
|
2 |
A' |
3074 |
2949 |
39.32 |
|
|
|
3 |
A' |
1832 |
1758 |
109.18 |
|
|
|
4 |
A' |
1714 |
1645 |
41.89 |
|
|
|
5 |
A' |
1363 |
1307 |
70.89 |
|
|
|
6 |
A' |
1339 |
1285 |
303.32 |
|
|
|
7 |
A' |
1181 |
1133 |
1.64 |
|
|
|
8 |
A' |
854 |
819 |
48.31 |
|
|
|
9 |
A' |
684 |
656 |
10.91 |
|
|
|
10 |
A' |
493 |
473 |
3.15 |
|
|
|
11 |
A' |
286 |
274 |
42.19 |
|
|
|
12 |
A" |
1056 |
1013 |
7.22 |
|
|
|
13 |
A" |
745 |
715 |
130.53 |
|
|
|
14 |
A" |
604 |
579 |
22.47 |
|
|
|
15 |
A" |
234 |
225 |
19.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9407.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9025.9 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.171 |
|
|
|
2 |
C |
0.611 |
|
|
|
3 |
O |
-0.410 |
|
|
|
4 |
O |
-0.451 |
|
|
|
5 |
O |
-0.561 |
|
|
|
6 |
H |
0.250 |
|
|
|
7 |
H |
0.391 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.716 |
-2.149 |
0.000 |
2.265 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.853 |
-0.598 |
0.000 |
y |
-0.598 |
-35.598 |
0.000 |
z |
0.000 |
0.000 |
-26.156 |
|
Traceless |
| x | y | z |
x |
5.025 |
-0.598 |
0.000 |
y |
-0.598 |
-9.594 |
0.000 |
z |
0.000 |
0.000 |
4.569 |
|
Polar |
3z2-r2 | 9.138 |
x2-y2 | 9.746 |
xy | -0.598 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.192 |
-0.807 |
0.000 |
y |
-0.807 |
4.820 |
0.000 |
z |
0.000 |
0.000 |
1.488 |
<r2> (average value of r
2) Å
2
<r2> |
99.997 |
(<r2>)1/2 |
10.000 |