Vibrational Frequencies calculated at B3LYP/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3140 |
3035 |
1.69 |
|
|
|
2 |
A1 |
3009 |
2909 |
16.38 |
|
|
|
3 |
A1 |
1661 |
1606 |
16.08 |
|
|
|
4 |
A1 |
1472 |
1423 |
0.23 |
|
|
|
5 |
A1 |
1400 |
1354 |
23.61 |
|
|
|
6 |
A1 |
1094 |
1057 |
5.12 |
|
|
|
7 |
A1 |
852 |
824 |
0.02 |
|
|
|
8 |
A1 |
361 |
349 |
0.85 |
|
|
|
9 |
A2 |
3073 |
2971 |
0.00 |
|
|
|
10 |
A2 |
1483 |
1434 |
0.00 |
|
|
|
11 |
A2 |
1084 |
1048 |
0.00 |
|
|
|
12 |
A2 |
478 |
462 |
0.00 |
|
|
|
13 |
A2 |
55 |
53 |
0.00 |
|
|
|
14 |
B1 |
3068 |
2967 |
40.03 |
|
|
|
15 |
B1 |
1505 |
1455 |
24.51 |
|
|
|
16 |
B1 |
937 |
906 |
2.51 |
|
|
|
17 |
B1 |
171 |
166 |
0.12 |
|
|
|
18 |
B2 |
3139 |
3034 |
31.81 |
|
|
|
19 |
B2 |
3007 |
2907 |
2.36 |
|
|
|
20 |
B2 |
1462 |
1413 |
15.48 |
|
|
|
21 |
B2 |
1384 |
1338 |
1.83 |
|
|
|
22 |
B2 |
1172 |
1133 |
17.20 |
|
|
|
23 |
B2 |
929 |
898 |
20.22 |
|
|
|
24 |
B2 |
625 |
604 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18279.4 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 17672.5 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.140 |
|
|
|
2 |
N |
-0.140 |
|
|
|
3 |
C |
-0.237 |
|
|
|
4 |
C |
-0.237 |
|
|
|
5 |
H |
0.135 |
|
|
|
6 |
H |
0.135 |
|
|
|
7 |
H |
0.121 |
|
|
|
8 |
H |
0.121 |
|
|
|
9 |
H |
0.121 |
|
|
|
10 |
H |
0.121 |
|
|
|
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 |
3.198 |
3.198 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.644 |
0.000 |
0.000 |
y |
0.000 |
-23.748 |
0.000 |
z |
0.000 |
0.000 |
-29.156 |
|
Traceless |
| x | y | z |
x |
1.808 |
0.000 |
0.000 |
y |
0.000 |
3.152 |
0.000 |
z |
0.000 |
0.000 |
-4.960 |
|
Polar |
3z2-r2 | -9.920 |
x2-y2 | -0.897 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.289 |
0.000 |
0.000 |
y |
0.000 |
7.516 |
0.000 |
z |
0.000 |
0.000 |
5.161 |
<r2> (average value of r
2) Å
2
<r2> |
80.420 |
(<r2>)1/2 |
8.968 |