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' |
3277 |
3150 |
0.68 |
|
|
|
2 |
A' |
3197 |
3073 |
4.37 |
|
|
|
3 |
A' |
3177 |
3053 |
0.48 |
|
|
|
4 |
A' |
1686 |
1620 |
2.92 |
|
|
|
5 |
A' |
1457 |
1400 |
15.66 |
|
|
|
6 |
A' |
1346 |
1294 |
38.00 |
|
|
|
7 |
A' |
1293 |
1243 |
1.62 |
|
|
|
8 |
A' |
1121 |
1077 |
37.39 |
|
|
|
9 |
A' |
857 |
824 |
47.22 |
|
|
|
10 |
A' |
600 |
576 |
1.70 |
|
|
|
11 |
A' |
331 |
319 |
0.95 |
|
|
|
12 |
A" |
1033 |
993 |
5.60 |
|
|
|
13 |
A" |
1028 |
988 |
77.09 |
|
|
|
14 |
A" |
680 |
654 |
1.81 |
|
|
|
15 |
A" |
191 |
184 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10636.2 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 10223.5 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 |
-0.391 |
|
|
|
2 |
C |
-0.049 |
|
|
|
3 |
N |
-0.044 |
|
|
|
4 |
O |
-0.267 |
|
|
|
5 |
H |
0.257 |
|
|
|
6 |
H |
0.243 |
|
|
|
7 |
H |
0.250 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.287 |
2.968 |
0.000 |
3.235 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.105 |
-0.059 |
0.000 |
y |
-0.059 |
-22.988 |
0.000 |
z |
0.000 |
0.000 |
-23.512 |
|
Traceless |
| x | y | z |
x |
1.145 |
-0.059 |
0.000 |
y |
-0.059 |
-0.179 |
0.000 |
z |
0.000 |
0.000 |
-0.965 |
|
Polar |
3z2-r2 | -1.930 |
x2-y2 | 0.883 |
xy | -0.059 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.864 |
2.175 |
0.000 |
y |
2.175 |
5.463 |
0.000 |
z |
0.000 |
0.000 |
1.449 |
<r2> (average value of r
2) Å
2
<r2> |
77.419 |
(<r2>)1/2 |
8.799 |