Vibrational Frequencies calculated at mPW1PW91/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3246 |
3111 |
2.22 |
|
|
|
2 |
A1 |
3234 |
3099 |
7.23 |
|
|
|
3 |
A1 |
3214 |
3080 |
0.02 |
|
|
|
4 |
A1 |
2374 |
2275 |
26.86 |
|
|
|
5 |
A1 |
1680 |
1610 |
0.76 |
|
|
|
6 |
A1 |
1532 |
1468 |
9.83 |
|
|
|
7 |
A1 |
1237 |
1185 |
0.57 |
|
|
|
8 |
A1 |
1195 |
1146 |
0.76 |
|
|
|
9 |
A1 |
1060 |
1016 |
3.77 |
|
|
|
10 |
A1 |
1020 |
977 |
0.63 |
|
|
|
11 |
A1 |
778 |
746 |
2.33 |
|
|
|
12 |
A1 |
466 |
447 |
0.00 |
|
|
|
13 |
A2 |
1002 |
960 |
0.00 |
|
|
|
14 |
A2 |
867 |
831 |
0.00 |
|
|
|
15 |
A2 |
409 |
392 |
0.00 |
|
|
|
16 |
B1 |
1025 |
982 |
0.02 |
|
|
|
17 |
B1 |
954 |
914 |
2.35 |
|
|
|
18 |
B1 |
784 |
752 |
30.50 |
|
|
|
19 |
B1 |
710 |
681 |
30.74 |
|
|
|
20 |
B1 |
575 |
551 |
15.18 |
|
|
|
21 |
B1 |
393 |
376 |
0.44 |
|
|
|
22 |
B1 |
147 |
140 |
1.55 |
|
|
|
23 |
B2 |
3243 |
3108 |
5.11 |
|
|
|
24 |
B2 |
3225 |
3091 |
3.39 |
|
|
|
25 |
B2 |
1654 |
1585 |
0.77 |
|
|
|
26 |
B2 |
1484 |
1422 |
7.87 |
|
|
|
27 |
B2 |
1385 |
1327 |
2.02 |
|
|
|
28 |
B2 |
1331 |
1275 |
0.01 |
|
|
|
29 |
B2 |
1180 |
1131 |
0.13 |
|
|
|
30 |
B2 |
1109 |
1063 |
4.99 |
|
|
|
31 |
B2 |
636 |
609 |
0.15 |
|
|
|
32 |
B2 |
567 |
543 |
0.09 |
|
|
|
33 |
B2 |
166 |
159 |
3.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21940.1 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 21025.2 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.134 |
|
|
|
2 |
C |
-0.030 |
|
|
|
3 |
C |
-0.036 |
|
|
|
4 |
C |
0.044 |
|
|
|
5 |
C |
0.044 |
|
|
|
6 |
C |
0.005 |
|
|
|
7 |
C |
0.005 |
|
|
|
8 |
C |
0.011 |
|
|
|
9 |
H |
0.018 |
|
|
|
10 |
H |
0.018 |
|
|
|
11 |
H |
0.019 |
|
|
|
12 |
H |
0.019 |
|
|
|
13 |
H |
0.018 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-4.433 |
4.433 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.361 |
0.000 |
0.000 |
y |
0.000 |
-38.914 |
0.000 |
z |
0.000 |
0.000 |
-54.584 |
|
Traceless |
| x | y | z |
x |
-1.612 |
0.000 |
0.000 |
y |
0.000 |
12.559 |
0.000 |
z |
0.000 |
0.000 |
-10.947 |
|
Polar |
3z2-r2 | -21.893 |
x2-y2 | -9.447 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.469 |
0.000 |
0.000 |
y |
0.000 |
11.508 |
0.000 |
z |
0.000 |
0.000 |
16.602 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |