Vibrational Frequencies calculated at HF/SDD
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 |
4013 |
3614 |
58.52 |
|
|
|
2 |
A |
4011 |
3611 |
36.95 |
|
|
|
3 |
A |
3865 |
3480 |
19.73 |
|
|
|
4 |
A |
3861 |
3476 |
69.50 |
|
|
|
5 |
A |
3769 |
3393 |
12.38 |
|
|
|
6 |
A |
1858 |
1673 |
454.81 |
|
|
|
7 |
A |
1817 |
1636 |
159.23 |
|
|
|
8 |
A |
1792 |
1614 |
153.14 |
|
|
|
9 |
A |
1584 |
1426 |
240.45 |
|
|
|
10 |
A |
1255 |
1130 |
26.79 |
|
|
|
11 |
A |
1209 |
1089 |
161.67 |
|
|
|
12 |
A |
1154 |
1040 |
11.48 |
|
|
|
13 |
A |
1013 |
912 |
23.41 |
|
|
|
14 |
A |
867 |
781 |
220.35 |
|
|
|
15 |
A |
787 |
708 |
67.62 |
|
|
|
16 |
A |
596 |
537 |
354.87 |
|
|
|
17 |
A |
561 |
505 |
29.14 |
|
|
|
18 |
A |
518 |
466 |
16.02 |
|
|
|
19 |
A |
463 |
417 |
335.78 |
|
|
|
20 |
A |
437 |
394 |
58.45 |
|
|
|
21 |
A |
250 |
225 |
74.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17839.0 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 16062.3 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.493 |
|
|
|
2 |
N |
-0.552 |
|
|
|
3 |
N |
-0.839 |
|
|
|
4 |
N |
-0.801 |
|
|
|
5 |
H |
0.246 |
|
|
|
6 |
H |
0.368 |
|
|
|
7 |
H |
0.359 |
|
|
|
8 |
H |
0.383 |
|
|
|
9 |
H |
0.344 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.025 |
-3.968 |
0.123 |
4.100 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.563 |
-1.770 |
1.143 |
y |
-1.770 |
-26.079 |
-0.241 |
z |
1.143 |
-0.241 |
-28.235 |
|
Traceless |
| x | y | z |
x |
10.595 |
-1.770 |
1.143 |
y |
-1.770 |
-3.680 |
-0.241 |
z |
1.143 |
-0.241 |
-6.914 |
|
Polar |
3z2-r2 | -13.829 |
x2-y2 | 9.517 |
xy | -1.770 |
xz | 1.143 |
yz | -0.241 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.547 |
-0.486 |
-0.015 |
y |
-0.486 |
5.654 |
-0.011 |
z |
-0.015 |
-0.011 |
2.333 |
<r2> (average value of r
2) Å
2
<r2> |
73.463 |
(<r2>)1/2 |
8.571 |