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' |
3507 |
3364 |
11.55 |
|
|
|
2 |
A' |
3446 |
3306 |
0.23 |
|
|
|
3 |
A' |
3077 |
2952 |
10.89 |
|
|
|
4 |
A' |
1798 |
1725 |
174.37 |
|
|
|
5 |
A' |
1737 |
1666 |
20.70 |
|
|
|
6 |
A' |
1493 |
1433 |
26.18 |
|
|
|
7 |
A' |
1397 |
1341 |
31.00 |
|
|
|
8 |
A' |
1337 |
1282 |
1.61 |
|
|
|
9 |
A' |
1145 |
1098 |
19.64 |
|
|
|
10 |
A' |
1098 |
1054 |
225.39 |
|
|
|
11 |
A' |
844 |
810 |
21.20 |
|
|
|
12 |
A' |
742 |
712 |
296.04 |
|
|
|
13 |
A' |
628 |
603 |
2.64 |
|
|
|
14 |
A' |
456 |
438 |
38.51 |
|
|
|
15 |
A' |
235 |
225 |
13.89 |
|
|
|
16 |
A" |
3539 |
3395 |
1.16 |
|
|
|
17 |
A" |
3118 |
2991 |
4.88 |
|
|
|
18 |
A" |
1394 |
1338 |
0.56 |
|
|
|
19 |
A" |
1214 |
1165 |
0.74 |
|
|
|
20 |
A" |
925 |
888 |
4.99 |
|
|
|
21 |
A" |
670 |
643 |
126.40 |
|
|
|
22 |
A" |
513 |
492 |
51.14 |
|
|
|
23 |
A" |
230 |
221 |
56.52 |
|
|
|
24 |
A" |
65 |
62 |
9.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17303.2 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 16600.7 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.598 |
|
|
|
2 |
O |
-0.489 |
|
|
|
3 |
O |
-0.568 |
|
|
|
4 |
C |
-0.364 |
|
|
|
5 |
N |
-0.671 |
|
|
|
6 |
H |
0.377 |
|
|
|
7 |
H |
0.267 |
|
|
|
8 |
H |
0.267 |
|
|
|
9 |
H |
0.292 |
|
|
|
10 |
H |
0.292 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.473 |
1.156 |
0.000 |
1.249 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.932 |
-2.776 |
0.000 |
y |
-2.776 |
-28.992 |
0.000 |
z |
0.000 |
0.000 |
-26.632 |
|
Traceless |
| x | y | z |
x |
-4.120 |
-2.776 |
0.000 |
y |
-2.776 |
0.290 |
0.000 |
z |
0.000 |
0.000 |
3.830 |
|
Polar |
3z2-r2 | 7.660 |
x2-y2 | -2.940 |
xy | -2.776 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |