Vibrational Frequencies calculated at B2PLYP/daug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3294 |
3294 |
0.79 |
105.98 |
0.08 |
0.15 |
2 |
A1 |
1438 |
1438 |
19.53 |
15.79 |
0.34 |
0.51 |
3 |
A1 |
1334 |
1334 |
1.72 |
28.18 |
0.02 |
0.04 |
4 |
A1 |
1065 |
1065 |
0.77 |
4.67 |
0.20 |
0.33 |
5 |
A1 |
1025 |
1025 |
14.57 |
8.25 |
0.11 |
0.20 |
6 |
A1 |
890 |
890 |
20.37 |
7.83 |
0.09 |
0.16 |
7 |
A2 |
918 |
918 |
0.00 |
0.03 |
0.75 |
0.86 |
8 |
A2 |
658 |
658 |
0.00 |
0.11 |
0.75 |
0.86 |
9 |
B1 |
865 |
865 |
39.88 |
0.06 |
0.75 |
0.86 |
10 |
B1 |
652 |
652 |
1.86 |
0.24 |
0.75 |
0.86 |
11 |
B2 |
3280 |
3280 |
0.48 |
55.43 |
0.75 |
0.86 |
12 |
B2 |
1556 |
1556 |
0.05 |
0.00 |
0.75 |
0.86 |
13 |
B2 |
1199 |
1199 |
4.44 |
0.45 |
0.75 |
0.86 |
14 |
B2 |
966 |
966 |
20.02 |
2.44 |
0.75 |
0.86 |
15 |
B2 |
842 |
842 |
2.51 |
0.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9990.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9990.8 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 B2PLYP/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.364 |
|
|
|
2 |
N |
-0.759 |
|
|
|
3 |
N |
-0.759 |
|
|
|
4 |
C |
-0.077 |
|
|
|
5 |
C |
-0.077 |
|
|
|
6 |
H |
1.018 |
|
|
|
7 |
H |
1.018 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.395 |
3.395 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.796 |
0.000 |
0.000 |
y |
0.000 |
-30.420 |
0.000 |
z |
0.000 |
0.000 |
-25.591 |
|
Traceless |
| x | y | z |
x |
-0.790 |
0.000 |
0.000 |
y |
0.000 |
-3.227 |
0.000 |
z |
0.000 |
0.000 |
4.017 |
|
Polar |
3z2-r2 | 8.034 |
x2-y2 | 1.624 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.000 |
0.000 |
0.000 |
y |
0.000 |
6.836 |
0.000 |
z |
0.000 |
0.000 |
6.689 |
<r2> (average value of r
2) Å
2
<r2> |
72.584 |
(<r2>)1/2 |
8.520 |