Vibrational Frequencies calculated at B3LYP/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' |
3193 |
3070 |
13.15 |
|
|
|
2 |
A' |
3034 |
2917 |
53.47 |
|
|
|
3 |
A' |
2081 |
2000 |
384.32 |
|
|
|
4 |
A' |
1507 |
1449 |
20.32 |
|
|
|
5 |
A' |
1467 |
1410 |
8.42 |
|
|
|
6 |
A' |
1288 |
1238 |
90.15 |
|
|
|
7 |
A' |
1138 |
1094 |
17.86 |
|
|
|
8 |
A' |
855 |
822 |
9.49 |
|
|
|
9 |
A' |
609 |
585 |
13.66 |
|
|
|
10 |
A' |
240 |
231 |
8.71 |
|
|
|
11 |
A" |
3117 |
2996 |
43.23 |
|
|
|
12 |
A" |
1515 |
1456 |
13.97 |
|
|
|
13 |
A" |
1098 |
1055 |
0.04 |
|
|
|
14 |
A" |
504 |
485 |
4.53 |
|
|
|
15 |
A" |
119 |
114 |
1.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10882.0 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 10460.9 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 B3LYP/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.546 |
|
|
|
2 |
N |
-0.123 |
|
|
|
3 |
N |
0.035 |
|
|
|
4 |
N |
-0.055 |
|
|
|
5 |
H |
0.242 |
|
|
|
6 |
H |
0.224 |
|
|
|
7 |
H |
0.224 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.949 |
-0.330 |
0.000 |
2.968 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.558 |
-0.922 |
0.000 |
y |
-0.922 |
-26.758 |
0.000 |
z |
0.000 |
0.000 |
-23.139 |
|
Traceless |
| x | y | z |
x |
2.391 |
-0.922 |
0.000 |
y |
-0.922 |
-3.910 |
0.000 |
z |
0.000 |
0.000 |
1.519 |
|
Polar |
3z2-r2 | 3.039 |
x2-y2 | 4.201 |
xy | -0.922 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.659 |
2.623 |
0.000 |
y |
2.623 |
5.729 |
0.000 |
z |
0.000 |
0.000 |
2.643 |
<r2> (average value of r
2) Å
2
<r2> |
78.301 |
(<r2>)1/2 |
8.849 |