Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)
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' |
3581 |
3419 |
0.32 |
|
|
|
2 |
A' |
3136 |
2993 |
31.45 |
|
|
|
3 |
A' |
3080 |
2941 |
51.18 |
|
|
|
4 |
A' |
2965 |
2831 |
126.76 |
|
|
|
5 |
A' |
1522 |
1453 |
1.66 |
|
|
|
6 |
A' |
1499 |
1431 |
10.45 |
|
|
|
7 |
A' |
1473 |
1406 |
1.09 |
|
|
|
8 |
A' |
1279 |
1221 |
0.06 |
|
|
|
9 |
A' |
1196 |
1141 |
7.34 |
|
|
|
10 |
A' |
971 |
927 |
3.47 |
|
|
|
11 |
A' |
784 |
749 |
110.41 |
|
|
|
12 |
A' |
381 |
363 |
6.04 |
|
|
|
13 |
A' |
264 |
252 |
2.23 |
|
|
|
14 |
A" |
3135 |
2993 |
23.01 |
|
|
|
15 |
A" |
3081 |
2942 |
21.59 |
|
|
|
16 |
A" |
2960 |
2826 |
47.86 |
|
|
|
17 |
A" |
1524 |
1455 |
11.90 |
|
|
|
18 |
A" |
1490 |
1422 |
2.18 |
|
|
|
19 |
A" |
1479 |
1412 |
7.39 |
|
|
|
20 |
A" |
1442 |
1377 |
2.25 |
|
|
|
21 |
A" |
1207 |
1152 |
30.34 |
|
|
|
22 |
A" |
1108 |
1058 |
0.55 |
|
|
|
23 |
A" |
1040 |
993 |
8.08 |
|
|
|
24 |
A" |
238 |
227 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20415.6 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 19490.8 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.325 |
|
|
|
2 |
H |
0.243 |
|
|
|
3 |
C |
-0.360 |
|
|
|
4 |
C |
-0.360 |
|
|
|
5 |
H |
0.113 |
|
|
|
6 |
H |
0.113 |
|
|
|
7 |
H |
0.145 |
|
|
|
8 |
H |
0.145 |
|
|
|
9 |
H |
0.142 |
|
|
|
10 |
H |
0.142 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.876 |
-0.289 |
0.000 |
0.923 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.338 |
-1.988 |
0.000 |
y |
-1.988 |
-20.771 |
0.000 |
z |
0.000 |
0.000 |
-19.472 |
|
Traceless |
| x | y | z |
x |
-0.216 |
-1.988 |
0.000 |
y |
-1.988 |
-0.867 |
0.000 |
z |
0.000 |
0.000 |
1.083 |
|
Polar |
3z2-r2 | 2.166 |
x2-y2 | 0.434 |
xy | -1.988 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.201 |
-0.112 |
0.000 |
y |
-0.112 |
4.415 |
0.000 |
z |
0.000 |
0.000 |
5.275 |
<r2> (average value of r
2) Å
2
<r2> |
56.634 |
(<r2>)1/2 |
7.526 |