Vibrational Frequencies calculated at mPW1PW91/6-311G**
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' |
3554 |
3400 |
0.36 |
|
|
|
2 |
A' |
3221 |
3082 |
37.38 |
|
|
|
3 |
A' |
3131 |
2996 |
17.04 |
|
|
|
4 |
A' |
1536 |
1469 |
0.94 |
|
|
|
5 |
A' |
1312 |
1255 |
1.28 |
|
|
|
6 |
A' |
1262 |
1207 |
22.96 |
|
|
|
7 |
A' |
1124 |
1076 |
7.90 |
|
|
|
8 |
A' |
1009 |
965 |
5.65 |
|
|
|
9 |
A' |
902 |
863 |
63.57 |
|
|
|
10 |
A' |
783 |
749 |
23.49 |
|
|
|
11 |
A" |
3207 |
3069 |
0.65 |
|
|
|
12 |
A" |
3124 |
2989 |
33.56 |
|
|
|
13 |
A" |
1499 |
1434 |
0.32 |
|
|
|
14 |
A" |
1280 |
1224 |
10.69 |
|
|
|
15 |
A" |
1155 |
1105 |
3.06 |
|
|
|
16 |
A" |
1112 |
1064 |
3.75 |
|
|
|
17 |
A" |
926 |
886 |
13.33 |
|
|
|
18 |
A" |
906 |
866 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15521.2 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 14849.1 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 mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.352 |
|
|
|
2 |
H |
0.206 |
|
|
|
3 |
C |
-0.197 |
|
|
|
4 |
C |
-0.197 |
|
|
|
5 |
H |
0.140 |
|
|
|
6 |
H |
0.130 |
|
|
|
7 |
H |
0.140 |
|
|
|
8 |
H |
0.130 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.354 |
-1.085 |
0.000 |
1.735 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.417 |
2.134 |
0.000 |
y |
2.134 |
-21.033 |
0.000 |
z |
0.000 |
0.000 |
-18.424 |
|
Traceless |
| x | y | z |
x |
2.311 |
2.134 |
0.000 |
y |
2.134 |
-3.113 |
0.000 |
z |
0.000 |
0.000 |
0.801 |
|
Polar |
3z2-r2 | 1.602 |
x2-y2 | 3.616 |
xy | 2.134 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.932 |
0.179 |
0.000 |
y |
0.179 |
3.854 |
0.000 |
z |
0.000 |
0.000 |
4.658 |
<r2> (average value of r
2) Å
2
<r2> |
39.389 |
(<r2>)1/2 |
6.276 |