Vibrational Frequencies calculated at B3LYP/cc-pVQZ
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' |
3817 |
3697 |
91.48 |
|
|
|
2 |
A' |
3219 |
3118 |
3.84 |
|
|
|
3 |
A' |
3093 |
2996 |
6.68 |
|
|
|
4 |
A' |
1714 |
1660 |
4.92 |
|
|
|
5 |
A' |
1455 |
1410 |
15.12 |
|
|
|
6 |
A' |
1354 |
1311 |
82.40 |
|
|
|
7 |
A' |
1183 |
1147 |
12.35 |
|
|
|
8 |
A' |
921 |
892 |
125.39 |
|
|
|
9 |
A' |
538 |
521 |
6.77 |
|
|
|
10 |
A" |
986 |
955 |
32.96 |
|
|
|
11 |
A" |
802 |
777 |
6.92 |
|
|
|
12 |
A" |
438 |
424 |
124.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9759.0 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 9454.5 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/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.040 |
|
|
|
2 |
N |
-0.095 |
|
|
|
3 |
O |
-0.291 |
|
|
|
4 |
H |
0.060 |
|
|
|
5 |
H |
0.113 |
|
|
|
6 |
H |
0.253 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.266 |
-0.123 |
0.000 |
0.293 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.969 |
-1.383 |
0.000 |
y |
-1.383 |
-19.500 |
0.000 |
z |
0.000 |
0.000 |
-19.127 |
|
Traceless |
| x | y | z |
x |
7.344 |
-1.383 |
0.000 |
y |
-1.383 |
-3.952 |
0.000 |
z |
0.000 |
0.000 |
-3.392 |
|
Polar |
3z2-r2 | -6.784 |
x2-y2 | 7.531 |
xy | -1.383 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.792 |
-0.087 |
0.000 |
y |
-0.087 |
3.589 |
0.000 |
z |
0.000 |
0.000 |
2.579 |
<r2> (average value of r
2) Å
2
<r2> |
40.708 |
(<r2>)1/2 |
6.380 |