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' |
3809 |
3650 |
38.90 |
58.53 |
0.31 |
0.47 |
2 |
A' |
3433 |
3290 |
2.14 |
109.17 |
0.12 |
0.21 |
3 |
A' |
1672 |
1602 |
12.54 |
9.16 |
0.57 |
0.72 |
4 |
A' |
1415 |
1356 |
22.07 |
3.82 |
0.73 |
0.85 |
5 |
A' |
1172 |
1123 |
122.76 |
1.84 |
0.74 |
0.85 |
6 |
A' |
937 |
898 |
10.08 |
12.92 |
0.19 |
0.32 |
7 |
A" |
3515 |
3368 |
0.44 |
64.59 |
0.75 |
0.86 |
8 |
A" |
1338 |
1282 |
0.04 |
7.49 |
0.75 |
0.86 |
9 |
A" |
383 |
367 |
172.48 |
4.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8837.0 cm
-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 8467.6 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 |
-0.090 |
|
|
|
2 |
O |
-0.288 |
|
|
|
3 |
H |
0.172 |
|
|
|
4 |
H |
0.103 |
|
|
|
5 |
H |
0.103 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.119 |
0.570 |
0.000 |
0.582 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.699 |
-3.646 |
0.003 |
y |
-3.646 |
-12.398 |
-0.005 |
z |
0.003 |
-0.005 |
-11.375 |
|
Traceless |
| x | y | z |
x |
1.188 |
-3.646 |
0.003 |
y |
-3.646 |
-1.362 |
-0.005 |
z |
0.003 |
-0.005 |
0.174 |
|
Polar |
3z2-r2 | 0.348 |
x2-y2 | 1.700 |
xy | -3.646 |
xz | 0.003 |
yz | -0.005 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.710 |
-0.458 |
-0.001 |
y |
-0.458 |
2.265 |
0.001 |
z |
-0.001 |
0.001 |
1.590 |
<r2> (average value of r
2) Å
2
<r2> |
20.537 |
(<r2>)1/2 |
4.532 |