Vibrational Frequencies calculated at BLYP/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 |
3360 |
3346 |
8.46 |
|
|
|
2 |
A1 |
2969 |
2958 |
43.13 |
|
|
|
3 |
A1 |
1626 |
1620 |
39.30 |
|
|
|
4 |
A1 |
1449 |
1443 |
0.17 |
|
|
|
5 |
A1 |
1062 |
1057 |
30.54 |
|
|
|
6 |
A1 |
817 |
814 |
0.29 |
|
|
|
7 |
A1 |
439 |
437 |
4.95 |
|
|
|
8 |
A2 |
3438 |
3424 |
0.00 |
|
|
|
9 |
A2 |
1361 |
1356 |
0.00 |
|
|
|
10 |
A2 |
1054 |
1050 |
0.00 |
|
|
|
11 |
A2 |
266 |
265 |
0.00 |
|
|
|
12 |
B1 |
3436 |
3423 |
3.83 |
|
|
|
13 |
B1 |
3005 |
2993 |
32.21 |
|
|
|
14 |
B1 |
1335 |
1330 |
1.23 |
|
|
|
15 |
B1 |
830 |
827 |
0.41 |
|
|
|
16 |
B1 |
405 |
404 |
83.61 |
|
|
|
17 |
B2 |
3359 |
3346 |
0.08 |
|
|
|
18 |
B2 |
1617 |
1610 |
0.69 |
|
|
|
19 |
B2 |
1352 |
1347 |
16.58 |
|
|
|
20 |
B2 |
998 |
994 |
39.73 |
|
|
|
21 |
B2 |
765 |
763 |
469.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17471.1 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 17403.0 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 BLYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.066 |
|
|
|
2 |
N |
-0.418 |
|
|
|
3 |
N |
-0.418 |
|
|
|
4 |
H |
0.118 |
|
|
|
5 |
H |
0.118 |
|
|
|
6 |
H |
0.167 |
|
|
|
7 |
H |
0.167 |
|
|
|
8 |
H |
0.167 |
|
|
|
9 |
H |
0.167 |
|
|
|
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 |
-1.825 |
1.825 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.235 |
0.000 |
0.000 |
y |
0.000 |
-26.115 |
0.000 |
z |
0.000 |
0.000 |
-18.524 |
|
Traceless |
| x | y | z |
x |
5.084 |
0.000 |
0.000 |
y |
0.000 |
-8.236 |
0.000 |
z |
0.000 |
0.000 |
3.152 |
|
Polar |
3z2-r2 | 6.303 |
x2-y2 | 8.880 |
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 |
4.409 |
0.000 |
0.000 |
y |
0.000 |
4.903 |
0.000 |
z |
0.000 |
0.000 |
4.341 |
<r2> (average value of r
2) Å
2
<r2> |
55.047 |
(<r2>)1/2 |
7.419 |