Vibrational Frequencies calculated at PBEPBE/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 |
3214 |
3196 |
9.77 |
|
|
|
2 |
A |
3068 |
3050 |
36.10 |
|
|
|
3 |
A |
2975 |
2958 |
34.06 |
|
|
|
4 |
A |
1466 |
1457 |
3.31 |
|
|
|
5 |
A |
1325 |
1318 |
17.80 |
|
|
|
6 |
A |
1246 |
1239 |
29.67 |
|
|
|
7 |
A |
1205 |
1198 |
9.57 |
|
|
|
8 |
A |
1139 |
1133 |
1.35 |
|
|
|
9 |
A |
1036 |
1030 |
9.67 |
|
|
|
10 |
A |
921 |
916 |
16.37 |
|
|
|
11 |
A |
890 |
885 |
20.22 |
|
|
|
12 |
A |
750 |
746 |
6.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9618.1 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 9562.3 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 PBEPBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.139 |
|
|
|
2 |
N |
-0.114 |
|
|
|
3 |
O |
-0.229 |
|
|
|
4 |
H |
0.038 |
|
|
|
5 |
H |
0.049 |
|
|
|
6 |
H |
0.116 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.034 |
-1.459 |
1.360 |
2.246 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.423 |
-0.198 |
-1.809 |
y |
-0.198 |
-18.646 |
-1.005 |
z |
-1.809 |
-1.005 |
-17.035 |
|
Traceless |
| x | y | z |
x |
1.418 |
-0.198 |
-1.809 |
y |
-0.198 |
-1.917 |
-1.005 |
z |
-1.809 |
-1.005 |
0.499 |
|
Polar |
3z2-r2 | 0.997 |
x2-y2 | 2.223 |
xy | -0.198 |
xz | -1.809 |
yz | -1.005 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.670 |
-0.057 |
-0.168 |
y |
-0.057 |
2.790 |
-0.137 |
z |
-0.168 |
-0.137 |
2.812 |
<r2> (average value of r
2) Å
2
<r2> |
33.627 |
(<r2>)1/2 |
5.799 |