Vibrational Frequencies calculated at LSDA/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' |
3285 |
3249 |
2.26 |
|
|
|
2 |
A' |
3172 |
3137 |
34.43 |
|
|
|
3 |
A' |
1775 |
1756 |
2.90 |
|
|
|
4 |
A' |
1326 |
1311 |
11.08 |
|
|
|
5 |
A' |
1063 |
1052 |
1.96 |
|
|
|
6 |
A' |
864 |
854 |
24.56 |
|
|
|
7 |
A' |
522 |
517 |
64.12 |
|
|
|
8 |
A" |
3221 |
3186 |
20.79 |
|
|
|
9 |
A" |
1135 |
1122 |
35.91 |
|
|
|
10 |
A" |
909 |
899 |
15.94 |
|
|
|
11 |
A" |
720 |
712 |
3.89 |
|
|
|
12 |
A" |
511 |
505 |
6.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9251.4 cm
-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 9149.6 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 LSDA/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.199 |
|
|
|
2 |
C |
-0.002 |
|
|
|
3 |
C |
-0.002 |
|
|
|
4 |
H |
0.119 |
|
|
|
5 |
H |
0.042 |
|
|
|
6 |
H |
0.042 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.141 |
-1.483 |
0.000 |
1.871 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.312 |
2.083 |
0.000 |
y |
2.083 |
-19.174 |
0.000 |
z |
0.000 |
0.000 |
-14.123 |
|
Traceless |
| x | y | z |
x |
-1.663 |
2.083 |
0.000 |
y |
2.083 |
-2.957 |
0.000 |
z |
0.000 |
0.000 |
4.620 |
|
Polar |
3z2-r2 | 9.241 |
x2-y2 | 0.863 |
xy | 2.083 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.471 |
0.431 |
0.000 |
y |
0.431 |
3.715 |
0.000 |
z |
0.000 |
0.000 |
4.739 |
<r2> (average value of r
2) Å
2
<r2> |
33.470 |
(<r2>)1/2 |
5.785 |