Vibrational Frequencies calculated at B3PW91/6-31G**
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' |
3326 |
3187 |
0.47 |
|
|
|
2 |
A' |
3301 |
3164 |
0.25 |
|
|
|
3 |
A' |
3286 |
3149 |
2.78 |
|
|
|
4 |
A' |
1603 |
1536 |
14.29 |
|
|
|
5 |
A' |
1556 |
1491 |
24.98 |
|
|
|
6 |
A' |
1381 |
1324 |
3.91 |
|
|
|
7 |
A' |
1280 |
1227 |
0.24 |
|
|
|
8 |
A' |
1191 |
1142 |
24.11 |
|
|
|
9 |
A' |
1152 |
1104 |
9.41 |
|
|
|
10 |
A' |
1119 |
1073 |
2.86 |
|
|
|
11 |
A' |
1094 |
1049 |
38.42 |
|
|
|
12 |
A' |
930 |
891 |
17.82 |
|
|
|
13 |
A' |
915 |
877 |
17.29 |
|
|
|
14 |
A" |
875 |
839 |
2.28 |
|
|
|
15 |
A" |
836 |
801 |
22.57 |
|
|
|
16 |
A" |
763 |
731 |
26.19 |
|
|
|
17 |
A" |
668 |
641 |
24.54 |
|
|
|
18 |
A" |
630 |
604 |
3.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12952.6 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 12413.7 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 B3PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.396 |
|
|
|
2 |
C |
0.292 |
|
|
|
3 |
N |
-0.431 |
|
|
|
4 |
C |
-0.014 |
|
|
|
5 |
C |
0.085 |
|
|
|
6 |
H |
0.163 |
|
|
|
7 |
H |
0.143 |
|
|
|
8 |
H |
0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.323 |
-0.822 |
0.000 |
1.557 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.664 |
-1.176 |
0.000 |
y |
-1.176 |
-22.143 |
0.000 |
z |
0.000 |
0.000 |
-29.280 |
|
Traceless |
| x | y | z |
x |
-4.953 |
-1.176 |
0.000 |
y |
-1.176 |
7.829 |
0.000 |
z |
0.000 |
0.000 |
-2.877 |
|
Polar |
3z2-r2 | -5.753 |
x2-y2 | -8.521 |
xy | -1.176 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.761 |
0.027 |
0.000 |
y |
0.027 |
6.570 |
0.000 |
z |
0.000 |
0.000 |
2.538 |
<r2> (average value of r
2) Å
2
<r2> |
75.342 |
(<r2>)1/2 |
8.680 |