Vibrational Frequencies calculated at B2PLYP/cc-pVDZ
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 |
3394 |
3250 |
1.92 |
|
|
|
2 |
A |
3195 |
3060 |
32.45 |
|
|
|
3 |
A |
3096 |
2965 |
30.94 |
|
|
|
4 |
A |
1536 |
1471 |
3.07 |
|
|
|
5 |
A |
1366 |
1308 |
21.62 |
|
|
|
6 |
A |
1280 |
1226 |
32.90 |
|
|
|
7 |
A |
1252 |
1199 |
9.83 |
|
|
|
8 |
A |
1209 |
1158 |
1.58 |
|
|
|
9 |
A |
1083 |
1037 |
9.91 |
|
|
|
10 |
A |
965 |
924 |
15.80 |
|
|
|
11 |
A |
908 |
870 |
27.47 |
|
|
|
12 |
A |
747 |
715 |
4.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10015.2 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9591.5 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 B2PLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.183 |
|
|
|
2 |
N |
-0.120 |
|
|
|
3 |
O |
-0.263 |
|
|
|
4 |
H |
0.036 |
|
|
|
5 |
H |
0.047 |
|
|
|
6 |
H |
0.118 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.100 |
-1.625 |
1.433 |
2.430 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.384 |
-0.267 |
-1.920 |
y |
-0.267 |
-18.796 |
-1.004 |
z |
-1.920 |
-1.004 |
-17.065 |
|
Traceless |
| x | y | z |
x |
1.547 |
-0.267 |
-1.920 |
y |
-0.267 |
-2.071 |
-1.004 |
z |
-1.920 |
-1.004 |
0.525 |
|
Polar |
3z2-r2 | 1.049 |
x2-y2 | 2.412 |
xy | -0.267 |
xz | -1.920 |
yz | -1.004 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.540 |
-0.048 |
-0.150 |
y |
-0.048 |
2.746 |
-0.108 |
z |
-0.150 |
-0.108 |
2.650 |
<r2> (average value of r
2) Å
2
<r2> |
33.417 |
(<r2>)1/2 |
5.781 |