Vibrational Frequencies calculated at PBE1PBE/TZVP
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' |
3227 |
3097 |
1.10 |
|
|
|
2 |
A' |
3112 |
2986 |
22.42 |
|
|
|
3 |
A' |
1769 |
1698 |
9.75 |
|
|
|
4 |
A' |
1517 |
1456 |
0.16 |
|
|
|
5 |
A' |
1340 |
1286 |
7.84 |
|
|
|
6 |
A' |
1064 |
1021 |
0.15 |
|
|
|
7 |
A' |
1014 |
973 |
62.51 |
|
|
|
8 |
A' |
723 |
694 |
16.31 |
|
|
|
9 |
A" |
3200 |
3071 |
19.07 |
|
|
|
10 |
A" |
1123 |
1078 |
1.40 |
|
|
|
11 |
A" |
995 |
955 |
0.08 |
|
|
|
12 |
A" |
814 |
781 |
16.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9948.8 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 9546.9 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 PBE1PBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.139 |
|
|
|
2 |
C |
-0.011 |
|
|
|
3 |
C |
-0.262 |
|
|
|
4 |
H |
0.139 |
|
|
|
5 |
H |
0.137 |
|
|
|
6 |
H |
0.137 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.813 |
1.287 |
0.000 |
2.223 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.690 |
-1.400 |
0.000 |
y |
-1.400 |
-15.635 |
0.000 |
z |
0.000 |
0.000 |
-17.418 |
|
Traceless |
| x | y | z |
x |
-4.163 |
-1.400 |
0.000 |
y |
-1.400 |
3.418 |
0.000 |
z |
0.000 |
0.000 |
0.745 |
|
Polar |
3z2-r2 | 1.490 |
x2-y2 | -5.054 |
xy | -1.400 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.316 |
-0.480 |
0.000 |
y |
-0.480 |
4.604 |
0.000 |
z |
0.000 |
0.000 |
3.030 |
<r2> (average value of r
2) Å
2
<r2> |
33.064 |
(<r2>)1/2 |
5.750 |