Vibrational Frequencies calculated at B3LYP/aug-cc-pVQZ
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 |
3402 |
3296 |
1.90 |
|
|
|
2 |
A |
3158 |
3060 |
20.74 |
|
|
|
3 |
A |
3069 |
2974 |
33.62 |
|
|
|
4 |
A |
1541 |
1493 |
1.31 |
|
|
|
5 |
A |
1359 |
1317 |
24.05 |
|
|
|
6 |
A |
1273 |
1233 |
42.32 |
|
|
|
7 |
A |
1258 |
1218 |
7.69 |
|
|
|
8 |
A |
1224 |
1186 |
1.85 |
|
|
|
9 |
A |
1095 |
1061 |
8.51 |
|
|
|
10 |
A |
977 |
946 |
16.56 |
|
|
|
11 |
A |
895 |
868 |
34.04 |
|
|
|
12 |
A |
763 |
739 |
6.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10007.1 cm
-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 9695.8 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 B3LYP/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.188 |
|
|
|
2 |
N |
-0.320 |
|
|
|
3 |
O |
-0.538 |
|
|
|
4 |
H |
0.353 |
|
|
|
5 |
H |
0.415 |
|
|
|
6 |
H |
0.278 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.180 |
-1.647 |
1.417 |
2.472 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.555 |
-0.316 |
-2.026 |
y |
-0.316 |
-19.423 |
-1.098 |
z |
-2.026 |
-1.098 |
-17.470 |
|
Traceless |
| x | y | z |
x |
1.892 |
-0.316 |
-2.026 |
y |
-0.316 |
-2.410 |
-1.098 |
z |
-2.026 |
-1.098 |
0.518 |
|
Polar |
3z2-r2 | 1.037 |
x2-y2 | 2.868 |
xy | -0.316 |
xz | -2.026 |
yz | -1.098 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.282 |
0.051 |
-0.025 |
y |
0.051 |
3.814 |
-0.043 |
z |
-0.025 |
-0.043 |
3.510 |
<r2> (average value of r
2) Å
2
<r2> |
33.448 |
(<r2>)1/2 |
5.783 |