Vibrational Frequencies calculated at B3LYPultrafine/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 |
3559 |
3452 |
11.31 |
|
|
|
2 |
A |
3481 |
3376 |
2.34 |
|
|
|
3 |
A |
2373 |
2302 |
0.23 |
|
|
|
4 |
A |
1628 |
1580 |
7.80 |
|
|
|
5 |
A |
1202 |
1166 |
0.04 |
|
|
|
6 |
A |
828 |
803 |
2.70 |
|
|
|
7 |
A |
595 |
577 |
112.08 |
|
|
|
8 |
A |
400 |
388 |
7.92 |
|
|
|
9 |
A |
397 |
385 |
19.18 |
|
|
|
10 |
A |
183 |
177 |
20.89 |
|
|
|
11 |
B |
3559 |
3452 |
10.75 |
|
|
|
12 |
B |
3484 |
3379 |
3.64 |
|
|
|
13 |
B |
1628 |
1580 |
13.31 |
|
|
|
14 |
B |
1376 |
1335 |
99.43 |
|
|
|
15 |
B |
1202 |
1166 |
0.04 |
|
|
|
16 |
B |
660 |
640 |
310.98 |
|
|
|
17 |
B |
399 |
387 |
17.05 |
|
|
|
18 |
B |
183 |
178 |
22.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13568.0 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 13161.0 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 B3LYPultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.050 |
|
|
|
2 |
C |
-0.050 |
|
|
|
3 |
N |
-0.151 |
|
|
|
4 |
N |
-0.151 |
|
|
|
5 |
H |
0.100 |
|
|
|
6 |
H |
0.101 |
|
|
|
7 |
H |
0.100 |
|
|
|
8 |
H |
0.101 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.497 |
1.497 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.257 |
4.161 |
0.000 |
y |
4.161 |
-13.588 |
0.000 |
z |
0.000 |
0.000 |
-23.420 |
|
Traceless |
| x | y | z |
x |
-4.753 |
4.161 |
0.000 |
y |
4.161 |
9.751 |
0.000 |
z |
0.000 |
0.000 |
-4.998 |
|
Polar |
3z2-r2 | -9.996 |
x2-y2 | -9.669 |
xy | 4.161 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.976 |
0.334 |
0.000 |
y |
0.334 |
9.287 |
0.000 |
z |
0.000 |
0.000 |
2.966 |
<r2> (average value of r
2) Å
2
<r2> |
97.551 |
(<r2>)1/2 |
9.877 |