Vibrational Frequencies calculated at SVWN/6-311G*
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 |
3595 |
3560 |
15.96 |
|
|
|
2 |
A |
3582 |
3547 |
20.65 |
|
|
|
3 |
A |
3480 |
3447 |
4.49 |
|
|
|
4 |
A |
3472 |
3439 |
18.61 |
|
|
|
5 |
A |
3422 |
3389 |
5.89 |
|
|
|
6 |
A |
1744 |
1728 |
279.35 |
|
|
|
7 |
A |
1606 |
1591 |
183.62 |
|
|
|
8 |
A |
1592 |
1577 |
56.55 |
|
|
|
9 |
A |
1447 |
1434 |
83.70 |
|
|
|
10 |
A |
1160 |
1149 |
29.66 |
|
|
|
11 |
A |
1099 |
1089 |
77.45 |
|
|
|
12 |
A |
1072 |
1062 |
9.97 |
|
|
|
13 |
A |
959 |
950 |
15.55 |
|
|
|
14 |
A |
784 |
777 |
30.53 |
|
|
|
15 |
A |
754 |
747 |
203.99 |
|
|
|
16 |
A |
624 |
618 |
199.59 |
|
|
|
17 |
A |
547 |
542 |
224.91 |
|
|
|
18 |
A |
530 |
525 |
68.47 |
|
|
|
19 |
A |
462 |
458 |
0.19 |
|
|
|
20 |
A |
413 |
409 |
26.81 |
|
|
|
21 |
A |
373 |
370 |
17.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16358.8 cm
-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 16201.8 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 SVWN/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.448 |
|
|
|
2 |
N |
-0.555 |
|
|
|
3 |
N |
-0.782 |
|
|
|
4 |
N |
-0.774 |
|
|
|
5 |
H |
0.265 |
|
|
|
6 |
H |
0.345 |
|
|
|
7 |
H |
0.350 |
|
|
|
8 |
H |
0.360 |
|
|
|
9 |
H |
0.343 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.128 |
-2.618 |
-0.058 |
2.851 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.200 |
-1.392 |
2.885 |
y |
-1.392 |
-26.052 |
0.064 |
z |
2.885 |
0.064 |
-26.865 |
|
Traceless |
| x | y | z |
x |
9.259 |
-1.392 |
2.885 |
y |
-1.392 |
-4.020 |
0.064 |
z |
2.885 |
0.064 |
-5.238 |
|
Polar |
3z2-r2 | -10.477 |
x2-y2 | 8.852 |
xy | -1.392 |
xz | 2.885 |
yz | 0.064 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.728 |
-0.291 |
0.040 |
y |
-0.291 |
6.327 |
-0.010 |
z |
0.040 |
-0.010 |
2.885 |
<r2> (average value of r
2) Å
2
<r2> |
72.281 |
(<r2>)1/2 |
8.502 |