Vibrational Frequencies calculated at B1B95/3-21G
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' |
3514 |
3362 |
11.08 |
103.60 |
0.53 |
0.70 |
2 |
A' |
3319 |
3175 |
23.81 |
291.70 |
0.30 |
0.46 |
3 |
A' |
2819 |
2697 |
145.26 |
122.95 |
0.47 |
0.64 |
4 |
A' |
1756 |
1680 |
8.60 |
32.86 |
0.43 |
0.60 |
5 |
A' |
1450 |
1387 |
33.10 |
11.69 |
0.73 |
0.85 |
6 |
A' |
1361 |
1302 |
11.16 |
2.75 |
0.25 |
0.40 |
7 |
A' |
1094 |
1046 |
28.29 |
13.36 |
0.61 |
0.76 |
8 |
A" |
1167 |
1117 |
11.51 |
0.86 |
0.75 |
0.86 |
9 |
A" |
923 |
883 |
252.81 |
1.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8701.1 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8324.3 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.070 |
|
|
|
2 |
N |
-0.714 |
|
|
|
3 |
H |
0.132 |
|
|
|
4 |
H |
0.308 |
|
|
|
5 |
H |
0.344 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.293 |
-3.289 |
0.000 |
3.534 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.655 |
-2.217 |
0.000 |
y |
-2.217 |
-13.173 |
0.000 |
z |
0.000 |
0.000 |
-13.308 |
|
Traceless |
| x | y | z |
x |
1.586 |
-2.217 |
0.000 |
y |
-2.217 |
-0.692 |
0.000 |
z |
0.000 |
0.000 |
-0.894 |
|
Polar |
3z2-r2 | -1.788 |
x2-y2 | 1.518 |
xy | -2.217 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.512 |
-0.298 |
0.000 |
y |
-0.298 |
3.412 |
0.000 |
z |
0.000 |
0.000 |
1.183 |
<r2> (average value of r
2) Å
2
<r2> |
19.831 |
(<r2>)1/2 |
4.453 |