Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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' |
3708 |
3529 |
102.33 |
|
|
|
2 |
A' |
3288 |
3129 |
0.30 |
|
|
|
3 |
A' |
3230 |
3074 |
11.08 |
|
|
|
4 |
A' |
3216 |
3061 |
10.77 |
|
|
|
5 |
A' |
1690 |
1609 |
69.31 |
|
|
|
6 |
A' |
1650 |
1571 |
90.69 |
|
|
|
7 |
A' |
1559 |
1484 |
32.04 |
|
|
|
8 |
A' |
1512 |
1439 |
2.48 |
|
|
|
9 |
A' |
1457 |
1387 |
71.54 |
|
|
|
10 |
A' |
1439 |
1370 |
23.64 |
|
|
|
11 |
A' |
1391 |
1324 |
56.43 |
|
|
|
12 |
A' |
1338 |
1273 |
16.02 |
|
|
|
13 |
A' |
1332 |
1267 |
17.96 |
|
|
|
14 |
A' |
1301 |
1238 |
29.95 |
|
|
|
15 |
A' |
1221 |
1162 |
5.88 |
|
|
|
16 |
A' |
1153 |
1098 |
7.96 |
|
|
|
17 |
A' |
1104 |
1050 |
16.32 |
|
|
|
18 |
A' |
953 |
907 |
0.72 |
|
|
|
19 |
A' |
920 |
875 |
10.64 |
|
|
|
20 |
A' |
817 |
778 |
13.15 |
|
|
|
21 |
A' |
663 |
631 |
0.20 |
|
|
|
22 |
A' |
573 |
545 |
3.40 |
|
|
|
23 |
A' |
450 |
428 |
13.43 |
|
|
|
24 |
A" |
1001 |
953 |
0.07 |
|
|
|
25 |
A" |
946 |
900 |
12.73 |
|
|
|
26 |
A" |
890 |
848 |
9.03 |
|
|
|
27 |
A" |
804 |
766 |
9.48 |
|
|
|
28 |
A" |
668 |
635 |
5.80 |
|
|
|
29 |
A" |
623 |
593 |
24.70 |
|
|
|
30 |
A" |
538 |
512 |
101.27 |
|
|
|
31 |
A" |
418 |
398 |
3.19 |
|
|
|
32 |
A" |
246 |
234 |
0.43 |
|
|
|
33 |
A" |
230 |
218 |
5.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21163.7 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 20143.6 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.207 |
|
|
|
2 |
C |
0.047 |
|
|
|
3 |
N |
-0.263 |
|
|
|
4 |
C |
0.073 |
|
|
|
5 |
C |
0.271 |
|
|
|
6 |
C |
-0.263 |
|
|
|
7 |
N |
-0.328 |
|
|
|
8 |
C |
0.232 |
|
|
|
9 |
N |
-0.417 |
|
|
|
10 |
H |
0.161 |
|
|
|
11 |
H |
0.179 |
|
|
|
12 |
H |
0.179 |
|
|
|
13 |
H |
0.336 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.271 |
3.023 |
0.000 |
3.781 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.810 |
6.386 |
0.000 |
y |
6.386 |
-47.762 |
0.000 |
z |
0.000 |
0.000 |
-52.345 |
|
Traceless |
| x | y | z |
x |
-0.756 |
6.386 |
0.000 |
y |
6.386 |
3.815 |
0.000 |
z |
0.000 |
0.000 |
-3.059 |
|
Polar |
3z2-r2 | -6.118 |
x2-y2 | -3.048 |
xy | 6.386 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
16.009 |
1.315 |
0.000 |
y |
1.315 |
12.800 |
0.000 |
z |
0.000 |
0.000 |
6.378 |
<r2> (average value of r
2) Å
2
<r2> |
253.417 |
(<r2>)1/2 |
15.919 |