Vibrational Frequencies calculated at HF/CEP-31G*
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 |
3816 |
3426 |
0.00 |
94.49 |
0.54 |
0.70 |
2 |
A |
3718 |
3338 |
2.72 |
217.11 |
0.05 |
0.09 |
3 |
A |
3298 |
2961 |
63.64 |
108.74 |
0.21 |
0.35 |
4 |
A |
1818 |
1632 |
52.79 |
0.90 |
0.47 |
0.64 |
5 |
A |
1475 |
1325 |
2.56 |
0.11 |
0.29 |
0.45 |
6 |
A |
1019 |
915 |
14.42 |
1.12 |
0.00 |
0.00 |
7 |
A |
951 |
854 |
4.17 |
13.73 |
0.08 |
0.15 |
8 |
A |
578 |
519 |
22.89 |
1.54 |
0.28 |
0.44 |
9 |
A |
310 |
278 |
108.77 |
1.19 |
0.73 |
0.84 |
10 |
E |
3814 |
3425 |
1.37 |
50.18 |
0.75 |
0.86 |
10 |
E |
3814 |
3425 |
1.37 |
50.18 |
0.75 |
0.86 |
11 |
E |
3718 |
3339 |
0.63 |
21.05 |
0.75 |
0.86 |
11 |
E |
3718 |
3339 |
0.63 |
21.05 |
0.75 |
0.86 |
12 |
E |
1829 |
1643 |
37.23 |
8.36 |
0.75 |
0.86 |
12 |
E |
1829 |
1643 |
37.23 |
8.36 |
0.75 |
0.86 |
13 |
E |
1546 |
1388 |
50.63 |
7.45 |
0.75 |
0.86 |
13 |
E |
1546 |
1388 |
50.63 |
7.45 |
0.75 |
0.86 |
14 |
E |
1315 |
1181 |
105.77 |
4.61 |
0.75 |
0.86 |
14 |
E |
1315 |
1181 |
105.77 |
4.61 |
0.75 |
0.86 |
15 |
E |
1141 |
1025 |
81.82 |
7.07 |
0.75 |
0.86 |
15 |
E |
1141 |
1025 |
81.82 |
7.07 |
0.75 |
0.86 |
16 |
E |
1011 |
908 |
193.73 |
3.79 |
0.75 |
0.86 |
16 |
E |
1011 |
908 |
193.73 |
3.79 |
0.75 |
0.86 |
17 |
E |
470 |
422 |
43.78 |
1.63 |
0.75 |
0.86 |
17 |
E |
470 |
422 |
43.78 |
1.63 |
0.75 |
0.86 |
18 |
E |
290 |
260 |
22.40 |
2.91 |
0.75 |
0.86 |
18 |
E |
290 |
260 |
22.40 |
2.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 23624.0 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 21214.3 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/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.049 |
|
|
|
2 |
H |
0.134 |
|
|
|
3 |
N |
-0.597 |
|
|
|
4 |
N |
-0.597 |
|
|
|
5 |
N |
-0.597 |
|
|
|
6 |
H |
0.300 |
|
|
|
7 |
H |
0.300 |
|
|
|
8 |
H |
0.300 |
|
|
|
9 |
H |
0.269 |
|
|
|
10 |
H |
0.269 |
|
|
|
11 |
H |
0.269 |
|
|
|
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 |
-1.740 |
1.740 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.959 |
0.000 |
0.000 |
y |
0.000 |
-27.959 |
0.000 |
z |
0.000 |
0.000 |
-21.617 |
|
Traceless |
| x | y | z |
x |
-3.171 |
0.000 |
0.000 |
y |
0.000 |
-3.171 |
0.000 |
z |
0.000 |
0.000 |
6.343 |
|
Polar |
3z2-r2 | 12.686 |
x2-y2 | 0.000 |
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 |
4.620 |
0.000 |
0.000 |
y |
0.000 |
4.620 |
0.000 |
z |
0.000 |
0.000 |
4.582 |
<r2> (average value of r
2) Å
2
<r2> |
70.480 |
(<r2>)1/2 |
8.395 |