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' |
3434 |
3401 |
1.98 |
|
|
|
2 |
A' |
2978 |
2950 |
8.67 |
|
|
|
3 |
A' |
2305 |
2283 |
6.10 |
|
|
|
4 |
A' |
1654 |
1638 |
39.43 |
|
|
|
5 |
A' |
1400 |
1386 |
16.29 |
|
|
|
6 |
A' |
1315 |
1303 |
2.96 |
|
|
|
7 |
A' |
1129 |
1118 |
11.71 |
|
|
|
8 |
A' |
928 |
919 |
67.91 |
|
|
|
9 |
A' |
827 |
819 |
170.57 |
|
|
|
10 |
A' |
571 |
565 |
13.05 |
|
|
|
11 |
A' |
210 |
208 |
10.36 |
|
|
|
12 |
A" |
3518 |
3484 |
6.32 |
|
|
|
13 |
A" |
3016 |
2987 |
1.33 |
|
|
|
14 |
A" |
1348 |
1335 |
0.07 |
|
|
|
15 |
A" |
1164 |
1153 |
0.21 |
|
|
|
16 |
A" |
866 |
858 |
0.27 |
|
|
|
17 |
A" |
406 |
403 |
20.46 |
|
|
|
18 |
A" |
273 |
271 |
52.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13671.1 cm
-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 13539.8 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 |
N |
-0.712 |
|
|
|
2 |
C |
-0.443 |
|
|
|
3 |
C |
0.091 |
|
|
|
4 |
N |
-0.221 |
|
|
|
5 |
H |
0.347 |
|
|
|
6 |
H |
0.347 |
|
|
|
7 |
H |
0.296 |
|
|
|
8 |
H |
0.296 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.665 |
1.978 |
0.000 |
2.585 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.191 |
6.960 |
0.000 |
y |
6.960 |
-29.761 |
0.000 |
z |
0.000 |
0.000 |
-21.615 |
|
Traceless |
| x | y | z |
x |
-0.503 |
6.960 |
0.000 |
y |
6.960 |
-5.859 |
0.000 |
z |
0.000 |
0.000 |
6.362 |
|
Polar |
3z2-r2 | 12.723 |
x2-y2 | 3.570 |
xy | 6.960 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.158 |
-1.056 |
0.000 |
y |
-1.056 |
5.596 |
0.000 |
z |
0.000 |
0.000 |
3.827 |
<r2> (average value of r
2) Å
2
<r2> |
81.671 |
(<r2>)1/2 |
9.037 |