Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
3704 |
3549 |
49.44 |
68.28 |
0.29 |
0.45 |
2 |
A |
1835 |
1758 |
300.34 |
2.54 |
0.73 |
0.84 |
3 |
A |
1425 |
1366 |
56.22 |
5.78 |
0.62 |
0.77 |
4 |
A |
1346 |
1290 |
218.52 |
7.58 |
0.22 |
0.36 |
5 |
A |
967 |
927 |
36.45 |
4.48 |
0.22 |
0.36 |
6 |
A |
803 |
769 |
117.63 |
4.89 |
0.16 |
0.27 |
7 |
A |
727 |
696 |
11.42 |
0.14 |
0.75 |
0.86 |
8 |
A |
650 |
623 |
14.79 |
7.00 |
0.70 |
0.83 |
9 |
A |
439 |
420 |
31.17 |
17.21 |
0.29 |
0.45 |
10 |
A |
368 |
352 |
52.24 |
2.44 |
0.75 |
0.86 |
11 |
A |
303 |
290 |
24.96 |
3.13 |
0.48 |
0.65 |
12 |
A |
149 |
143 |
11.64 |
0.45 |
0.69 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 6357.3 cm
-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 6091.6 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=FULLultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.398 |
|
|
|
2 |
O |
-0.147 |
|
|
|
3 |
O |
-0.103 |
|
|
|
4 |
O |
-0.168 |
|
|
|
5 |
O |
-0.169 |
|
|
|
6 |
H |
0.189 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.115 |
0.651 |
1.506 |
1.983 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.488 |
-0.896 |
-3.109 |
y |
-0.896 |
-29.092 |
0.655 |
z |
-3.109 |
0.655 |
-24.407 |
|
Traceless |
| x | y | z |
x |
0.261 |
-0.896 |
-3.109 |
y |
-0.896 |
-3.645 |
0.655 |
z |
-3.109 |
0.655 |
3.384 |
|
Polar |
3z2-r2 | 6.767 |
x2-y2 | 2.604 |
xy | -0.896 |
xz | -3.109 |
yz | 0.655 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.376 |
-0.563 |
-0.164 |
y |
-0.563 |
3.852 |
0.076 |
z |
-0.164 |
0.076 |
1.719 |
<r2> (average value of r
2) Å
2
<r2> |
94.701 |
(<r2>)1/2 |
9.731 |