Vibrational Frequencies calculated at mPW1PW91/6-31G**
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' |
3304 |
3143 |
0.56 |
60.15 |
0.69 |
0.82 |
2 |
A' |
3208 |
3053 |
4.51 |
152.67 |
0.16 |
0.27 |
3 |
A' |
3191 |
3037 |
3.12 |
15.62 |
0.59 |
0.74 |
4 |
A' |
1720 |
1637 |
4.96 |
13.77 |
0.12 |
0.22 |
5 |
A' |
1658 |
1577 |
119.88 |
72.02 |
0.29 |
0.44 |
6 |
A' |
1424 |
1355 |
22.27 |
20.24 |
0.40 |
0.57 |
7 |
A' |
1293 |
1230 |
1.54 |
7.23 |
0.52 |
0.69 |
8 |
A' |
1168 |
1111 |
69.11 |
22.87 |
0.50 |
0.67 |
9 |
A' |
909 |
865 |
25.72 |
0.11 |
0.40 |
0.57 |
10 |
A' |
620 |
590 |
2.17 |
6.92 |
0.26 |
0.42 |
11 |
A' |
344 |
327 |
1.36 |
0.65 |
0.68 |
0.81 |
12 |
A" |
1019 |
970 |
38.91 |
0.13 |
0.75 |
0.86 |
13 |
A" |
1012 |
963 |
17.63 |
1.65 |
0.75 |
0.86 |
14 |
A" |
688 |
655 |
0.59 |
7.83 |
0.75 |
0.86 |
15 |
A" |
180 |
171 |
0.09 |
1.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10868.5 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 10341.4 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 mPW1PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.264 |
|
|
|
2 |
C |
0.058 |
|
|
|
3 |
N |
0.003 |
|
|
|
4 |
O |
-0.283 |
|
|
|
5 |
H |
0.172 |
|
|
|
6 |
H |
0.163 |
|
|
|
7 |
H |
0.151 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.386 |
2.867 |
0.000 |
3.184 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.970 |
-0.077 |
0.000 |
y |
-0.077 |
-22.838 |
0.000 |
z |
0.000 |
0.000 |
-23.154 |
|
Traceless |
| x | y | z |
x |
1.027 |
-0.077 |
0.000 |
y |
-0.077 |
-0.276 |
0.000 |
z |
0.000 |
0.000 |
-0.750 |
|
Polar |
3z2-r2 | -1.501 |
x2-y2 | 0.868 |
xy | -0.077 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.306 |
2.106 |
0.000 |
y |
2.106 |
5.837 |
0.000 |
z |
0.000 |
0.000 |
2.017 |
<r2> (average value of r
2) Å
2
<r2> |
75.433 |
(<r2>)1/2 |
8.685 |