Vibrational Frequencies calculated at B97D3/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 |
A' |
3461 |
3413 |
8.54 |
102.60 |
0.58 |
0.73 |
2 |
A' |
3255 |
3210 |
60.54 |
468.33 |
0.30 |
0.46 |
3 |
A' |
2837 |
2797 |
127.81 |
177.55 |
0.53 |
0.69 |
4 |
A' |
1653 |
1630 |
4.94 |
33.06 |
0.43 |
0.60 |
5 |
A' |
1405 |
1385 |
13.88 |
7.98 |
0.42 |
0.59 |
6 |
A' |
1350 |
1331 |
9.31 |
1.13 |
0.75 |
0.86 |
7 |
A' |
1052 |
1037 |
29.02 |
16.36 |
0.41 |
0.58 |
8 |
A" |
1141 |
1125 |
11.44 |
1.39 |
0.75 |
0.86 |
9 |
A" |
782 |
771 |
136.72 |
0.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8467.6 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 8349.1 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 B97D3/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.287 |
|
|
|
2 |
N |
-0.076 |
|
|
|
3 |
H |
0.057 |
|
|
|
4 |
H |
0.135 |
|
|
|
5 |
H |
0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.212 |
-3.195 |
0.000 |
3.417 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.084 |
-2.231 |
0.000 |
y |
-2.231 |
-13.573 |
0.000 |
z |
0.000 |
0.000 |
-13.660 |
|
Traceless |
| x | y | z |
x |
1.532 |
-2.231 |
0.000 |
y |
-2.231 |
-0.701 |
0.000 |
z |
0.000 |
0.000 |
-0.832 |
|
Polar |
3z2-r2 | -1.663 |
x2-y2 | 1.489 |
xy | -2.231 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.397 |
-0.030 |
0.000 |
y |
-0.030 |
4.462 |
0.000 |
z |
0.000 |
0.000 |
2.183 |
<r2> (average value of r
2) Å
2
<r2> |
19.926 |
(<r2>)1/2 |
4.464 |