Vibrational Frequencies calculated at PBEPBEultrafine/cc-pVTZ
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' |
3433 |
3409 |
83.91 |
521.89 |
0.31 |
0.47 |
2 |
A' |
2259 |
2243 |
3.52 |
248.35 |
0.11 |
0.19 |
3 |
A' |
2108 |
2093 |
464.94 |
7.59 |
0.37 |
0.54 |
4 |
A' |
1294 |
1285 |
3.39 |
38.52 |
0.19 |
0.32 |
5 |
A' |
837 |
831 |
423.03 |
6.25 |
0.67 |
0.80 |
6 |
A' |
644 |
639 |
1.79 |
18.12 |
0.08 |
0.15 |
7 |
A' |
584 |
580 |
6.44 |
2.91 |
0.65 |
0.79 |
8 |
A' |
570 |
566 |
0.59 |
0.58 |
0.62 |
0.77 |
9 |
A' |
425 |
422 |
22.46 |
1.05 |
0.30 |
0.46 |
10 |
A' |
170 |
169 |
6.08 |
0.18 |
0.67 |
0.80 |
11 |
A' |
129 |
128 |
7.91 |
8.55 |
0.73 |
0.84 |
12 |
A" |
2245 |
2229 |
21.55 |
187.76 |
0.75 |
0.86 |
13 |
A" |
1188 |
1180 |
0.43 |
7.25 |
0.75 |
0.86 |
14 |
A" |
708 |
703 |
75.16 |
1.43 |
0.75 |
0.86 |
15 |
A" |
608 |
604 |
3.61 |
0.30 |
0.75 |
0.86 |
16 |
A" |
399 |
396 |
7.25 |
2.95 |
0.75 |
0.86 |
17 |
A" |
375 |
372 |
0.32 |
0.28 |
0.75 |
0.86 |
18 |
A" |
125 |
124 |
0.02 |
9.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9049.9 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 8987.5 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 PBEPBEultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.027 |
|
|
|
2 |
C |
0.128 |
|
|
|
3 |
N |
-0.080 |
|
|
|
4 |
C |
-0.064 |
|
|
|
5 |
C |
-0.064 |
|
|
|
6 |
N |
-0.048 |
|
|
|
7 |
N |
-0.048 |
|
|
|
8 |
H |
0.202 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.223 |
5.265 |
0.000 |
5.406 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.999 |
-4.251 |
0.000 |
y |
-4.251 |
-34.271 |
0.000 |
z |
0.000 |
0.000 |
-52.174 |
|
Traceless |
| x | y | z |
x |
5.224 |
-4.251 |
0.000 |
y |
-4.251 |
10.815 |
0.000 |
z |
0.000 |
0.000 |
-16.039 |
|
Polar |
3z2-r2 | -32.077 |
x2-y2 | -3.728 |
xy | -4.251 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.841 |
-0.004 |
0.000 |
y |
-0.004 |
12.990 |
0.000 |
z |
0.000 |
0.000 |
10.383 |
<r2> (average value of r
2) Å
2
<r2> |
211.128 |
(<r2>)1/2 |
14.530 |