Vibrational Frequencies calculated at HF/aug-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 |
A |
3909 |
3559 |
122.77 |
|
|
|
2 |
A |
3877 |
3530 |
48.23 |
|
|
|
3 |
A |
3773 |
3436 |
44.00 |
|
|
|
4 |
A |
1815 |
1652 |
315.46 |
|
|
|
5 |
A |
1747 |
1590 |
27.27 |
|
|
|
6 |
A |
1671 |
1521 |
51.40 |
|
|
|
7 |
A |
1619 |
1474 |
27.53 |
|
|
|
8 |
A |
1469 |
1338 |
1.99 |
|
|
|
9 |
A |
1257 |
1144 |
14.18 |
|
|
|
10 |
A |
1214 |
1106 |
20.24 |
|
|
|
11 |
A |
1180 |
1074 |
6.71 |
|
|
|
12 |
A |
1153 |
1050 |
29.99 |
|
|
|
13 |
A |
1112 |
1013 |
5.37 |
|
|
|
14 |
A |
855 |
778 |
53.37 |
|
|
|
15 |
A |
793 |
722 |
3.71 |
|
|
|
16 |
A |
789 |
718 |
2.84 |
|
|
|
17 |
A |
704 |
641 |
217.80 |
|
|
|
18 |
A |
525 |
478 |
89.25 |
|
|
|
19 |
A |
421 |
383 |
9.75 |
|
|
|
20 |
A |
336 |
306 |
8.05 |
|
|
|
21 |
A |
255 |
232 |
47.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15234.5 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 13872.5 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 HF/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.355 |
|
|
|
2 |
H |
-0.049 |
|
|
|
3 |
N |
-0.126 |
|
|
|
4 |
N |
-0.221 |
|
|
|
5 |
N |
-0.241 |
|
|
|
6 |
N |
-0.453 |
|
|
|
7 |
H |
-0.024 |
|
|
|
8 |
H |
0.031 |
|
|
|
9 |
N |
-0.272 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.827 |
3.632 |
0.921 |
6.111 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.511 |
0.637 |
-3.044 |
y |
0.637 |
-32.596 |
0.512 |
z |
-3.044 |
0.512 |
-35.492 |
|
Traceless |
| x | y | z |
x |
-0.467 |
0.637 |
-3.044 |
y |
0.637 |
2.405 |
0.512 |
z |
-3.044 |
0.512 |
-1.938 |
|
Polar |
3z2-r2 | -3.877 |
x2-y2 | -1.915 |
xy | 0.637 |
xz | -3.044 |
yz | 0.512 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
118.510 |
(<r2>)1/2 |
10.886 |