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' |
3848 |
3688 |
76.14 |
|
|
|
2 |
A' |
3258 |
3123 |
6.30 |
|
|
|
3 |
A' |
3129 |
2999 |
5.26 |
|
|
|
4 |
A' |
1736 |
1663 |
3.52 |
|
|
|
5 |
A' |
1459 |
1399 |
16.89 |
|
|
|
6 |
A' |
1363 |
1306 |
91.40 |
|
|
|
7 |
A' |
1191 |
1142 |
15.77 |
|
|
|
8 |
A' |
968 |
927 |
116.56 |
|
|
|
9 |
A' |
533 |
510 |
6.56 |
|
|
|
10 |
A" |
964 |
924 |
36.69 |
|
|
|
11 |
A" |
806 |
772 |
6.88 |
|
|
|
12 |
A" |
447 |
428 |
137.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9850.4 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 9440.6 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 |
C |
-0.081 |
|
|
|
2 |
N |
-0.128 |
|
|
|
3 |
O |
-0.425 |
|
|
|
4 |
H |
0.137 |
|
|
|
5 |
H |
0.148 |
|
|
|
6 |
H |
0.349 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.069 |
-0.053 |
0.000 |
0.087 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.432 |
-1.451 |
0.000 |
y |
-1.451 |
-18.832 |
0.000 |
z |
0.000 |
0.000 |
-18.592 |
|
Traceless |
| x | y | z |
x |
7.280 |
-1.451 |
0.000 |
y |
-1.451 |
-3.819 |
0.000 |
z |
0.000 |
0.000 |
-3.460 |
|
Polar |
3z2-r2 | -6.920 |
x2-y2 | 7.399 |
xy | -1.451 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.210 |
-0.170 |
0.000 |
y |
-0.170 |
2.877 |
0.000 |
z |
0.000 |
0.000 |
1.490 |
<r2> (average value of r
2) Å
2
<r2> |
40.315 |
(<r2>)1/2 |
6.349 |