Vibrational Frequencies calculated at B3LYP/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' |
3530 |
3412 |
11.32 |
|
|
|
2 |
A' |
3484 |
3368 |
93.52 |
|
|
|
3 |
A' |
2245 |
2170 |
113.96 |
|
|
|
4 |
A' |
1641 |
1586 |
26.81 |
|
|
|
5 |
A' |
1083 |
1047 |
15.51 |
|
|
|
6 |
A' |
615 |
594 |
190.97 |
|
|
|
7 |
A' |
492 |
476 |
114.11 |
|
|
|
8 |
A' |
427 |
413 |
11.12 |
|
|
|
9 |
A" |
3612 |
3492 |
32.72 |
|
|
|
10 |
A" |
1202 |
1162 |
0.02 |
|
|
|
11 |
A" |
699 |
676 |
38.76 |
|
|
|
12 |
A" |
368 |
355 |
8.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9699.0 cm
-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 9375.0 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.417 |
|
|
|
2 |
C |
0.165 |
|
|
|
3 |
N |
-0.204 |
|
|
|
4 |
H |
0.129 |
|
|
|
5 |
H |
0.163 |
|
|
|
6 |
H |
0.163 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.008 |
-1.540 |
0.000 |
1.840 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.376 |
1.809 |
0.000 |
y |
1.809 |
-12.376 |
0.000 |
z |
0.000 |
0.000 |
-17.148 |
|
Traceless |
| x | y | z |
x |
-5.614 |
1.809 |
0.000 |
y |
1.809 |
6.386 |
0.000 |
z |
0.000 |
0.000 |
-0.772 |
|
Polar |
3z2-r2 | -1.544 |
x2-y2 | -8.000 |
xy | 1.809 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.854 |
0.013 |
0.000 |
y |
0.013 |
6.921 |
0.000 |
z |
0.000 |
0.000 |
3.060 |
<r2> (average value of r
2) Å
2
<r2> |
44.303 |
(<r2>)1/2 |
6.656 |