Vibrational Frequencies calculated at B1B95/6-31G**
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' |
3700 |
3533 |
54.50 |
|
|
|
2 |
A' |
3329 |
3178 |
1.97 |
|
|
|
3 |
A' |
3299 |
3150 |
2.10 |
|
|
|
4 |
A' |
3294 |
3145 |
7.78 |
|
|
|
5 |
A' |
1604 |
1531 |
14.10 |
|
|
|
6 |
A' |
1549 |
1479 |
20.34 |
|
|
|
7 |
A' |
1482 |
1415 |
15.05 |
|
|
|
8 |
A' |
1413 |
1350 |
9.57 |
|
|
|
9 |
A' |
1299 |
1240 |
0.73 |
|
|
|
10 |
A' |
1206 |
1152 |
4.60 |
|
|
|
11 |
A' |
1171 |
1118 |
2.84 |
|
|
|
12 |
A' |
1125 |
1074 |
25.51 |
|
|
|
13 |
A' |
1097 |
1048 |
28.11 |
|
|
|
14 |
A' |
944 |
901 |
1.83 |
|
|
|
15 |
A' |
901 |
861 |
7.65 |
|
|
|
16 |
A" |
871 |
831 |
4.95 |
|
|
|
17 |
A" |
815 |
778 |
31.30 |
|
|
|
18 |
A" |
733 |
700 |
27.66 |
|
|
|
19 |
A" |
689 |
658 |
2.02 |
|
|
|
20 |
A" |
652 |
622 |
17.58 |
|
|
|
21 |
A" |
535 |
511 |
100.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15852.9 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 15136.4 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.587 |
|
|
|
2 |
C |
0.206 |
|
|
|
3 |
C |
0.005 |
|
|
|
4 |
N |
-0.434 |
|
|
|
5 |
C |
-0.058 |
|
|
|
6 |
H |
0.354 |
|
|
|
7 |
H |
0.176 |
|
|
|
8 |
H |
0.177 |
|
|
|
9 |
H |
0.160 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.121 |
3.584 |
0.000 |
3.755 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.939 |
-3.128 |
0.000 |
y |
-3.128 |
-24.853 |
0.000 |
z |
0.000 |
0.000 |
-31.074 |
|
Traceless |
| x | y | z |
x |
2.024 |
-3.128 |
0.000 |
y |
-3.128 |
3.654 |
0.000 |
z |
0.000 |
0.000 |
-5.678 |
|
Polar |
3z2-r2 | -11.356 |
x2-y2 | -1.086 |
xy | -3.128 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.974 |
-0.192 |
0.000 |
y |
-0.192 |
6.702 |
0.000 |
z |
0.000 |
0.000 |
2.601 |
<r2> (average value of r
2) Å
2
<r2> |
78.922 |
(<r2>)1/2 |
8.884 |