Vibrational Frequencies calculated at B3LYP/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' |
3460 |
3338 |
7.03 |
106.39 |
0.50 |
0.67 |
2 |
A' |
3245 |
3132 |
41.90 |
323.61 |
0.31 |
0.47 |
3 |
A' |
2800 |
2702 |
146.81 |
124.58 |
0.49 |
0.66 |
4 |
A' |
1749 |
1687 |
5.41 |
35.88 |
0.43 |
0.60 |
5 |
A' |
1443 |
1392 |
32.40 |
11.71 |
0.74 |
0.85 |
6 |
A' |
1340 |
1293 |
6.87 |
1.64 |
0.23 |
0.37 |
7 |
A' |
1090 |
1051 |
30.00 |
15.62 |
0.59 |
0.74 |
8 |
A" |
1160 |
1119 |
10.97 |
0.89 |
0.75 |
0.86 |
9 |
A" |
897 |
866 |
237.28 |
1.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8591.3 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 8289.7 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 B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.063 |
|
|
|
2 |
N |
-0.675 |
|
|
|
3 |
H |
0.120 |
|
|
|
4 |
H |
0.290 |
|
|
|
5 |
H |
0.328 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.262 |
-3.248 |
0.000 |
3.485 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.740 |
-2.210 |
0.000 |
y |
-2.210 |
-13.244 |
0.000 |
z |
0.000 |
0.000 |
-13.296 |
|
Traceless |
| x | y | z |
x |
1.530 |
-2.210 |
0.000 |
y |
-2.210 |
-0.726 |
0.000 |
z |
0.000 |
0.000 |
-0.804 |
|
Polar |
3z2-r2 | -1.608 |
x2-y2 | 1.504 |
xy | -2.210 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.538 |
-0.279 |
0.000 |
y |
-0.279 |
3.488 |
0.000 |
z |
0.000 |
0.000 |
1.183 |
<r2> (average value of r
2) Å
2
<r2> |
19.944 |
(<r2>)1/2 |
4.466 |