Vibrational Frequencies calculated at B97D3/aug-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' |
3121 |
3073 |
3.39 |
|
|
|
2 |
A' |
3028 |
2982 |
1.72 |
|
|
|
3 |
A' |
1446 |
1424 |
10.54 |
|
|
|
4 |
A' |
1381 |
1360 |
15.05 |
|
|
|
5 |
A' |
1343 |
1322 |
90.48 |
|
|
|
6 |
A' |
1101 |
1084 |
0.44 |
|
|
|
7 |
A' |
886 |
873 |
17.30 |
|
|
|
8 |
A' |
634 |
624 |
9.23 |
|
|
|
9 |
A' |
594 |
585 |
3.79 |
|
|
|
10 |
A" |
3151 |
3102 |
1.18 |
|
|
|
11 |
A" |
1559 |
1535 |
288.31 |
|
|
|
12 |
A" |
1432 |
1411 |
48.92 |
|
|
|
13 |
A" |
1079 |
1063 |
10.54 |
|
|
|
14 |
A" |
468 |
461 |
0.86 |
|
|
|
15 |
A" |
34i |
34i |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10594.3 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 10432.2 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.420 |
|
|
|
2 |
N |
0.937 |
|
|
|
3 |
H |
0.177 |
|
|
|
4 |
H |
0.244 |
|
|
|
5 |
H |
0.244 |
|
|
|
6 |
O |
-0.591 |
|
|
|
7 |
O |
-0.591 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.023 |
-3.422 |
0.000 |
3.422 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.656 |
-0.075 |
0.000 |
y |
-0.075 |
-22.338 |
0.000 |
z |
0.000 |
0.000 |
-26.430 |
|
Traceless |
| x | y | z |
x |
2.728 |
-0.075 |
0.000 |
y |
-0.075 |
1.705 |
0.000 |
z |
0.000 |
0.000 |
-4.433 |
|
Polar |
3z2-r2 | -8.866 |
x2-y2 | 0.682 |
xy | -0.075 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.612 |
-0.036 |
0.000 |
y |
-0.036 |
5.515 |
0.000 |
z |
0.000 |
0.000 |
5.854 |
<r2> (average value of r
2) Å
2
<r2> |
64.750 |
(<r2>)1/2 |
8.047 |