Vibrational Frequencies calculated at PBE1PBE/6-31+G**
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' |
3195 |
3052 |
6.89 |
|
|
|
2 |
A' |
3046 |
2910 |
46.99 |
|
|
|
3 |
A' |
2312 |
2208 |
562.94 |
|
|
|
4 |
A' |
1495 |
1428 |
25.40 |
|
|
|
5 |
A' |
1457 |
1392 |
2.97 |
|
|
|
6 |
A' |
1387 |
1325 |
122.66 |
|
|
|
7 |
A' |
1151 |
1099 |
12.67 |
|
|
|
8 |
A' |
957 |
914 |
19.96 |
|
|
|
9 |
A' |
672 |
642 |
9.18 |
|
|
|
10 |
A' |
248 |
237 |
6.90 |
|
|
|
11 |
A" |
3119 |
2979 |
26.03 |
|
|
|
12 |
A" |
1498 |
1431 |
9.63 |
|
|
|
13 |
A" |
1110 |
1060 |
0.21 |
|
|
|
14 |
A" |
571 |
546 |
8.84 |
|
|
|
15 |
A" |
111 |
106 |
0.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11164.5 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 10665.4 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 PBE1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.471 |
|
|
|
2 |
N |
-0.555 |
|
|
|
3 |
N |
0.855 |
|
|
|
4 |
N |
-0.379 |
|
|
|
5 |
H |
0.194 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
H |
0.178 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.771 |
-2.335 |
0.000 |
2.459 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.321 |
1.875 |
0.000 |
y |
1.875 |
-23.870 |
0.000 |
z |
0.000 |
0.000 |
-23.408 |
|
Traceless |
| x | y | z |
x |
-1.682 |
1.875 |
0.000 |
y |
1.875 |
0.495 |
0.000 |
z |
0.000 |
0.000 |
1.187 |
|
Polar |
3z2-r2 | 2.374 |
x2-y2 | -1.451 |
xy | 1.875 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.340 |
-1.507 |
0.000 |
y |
-1.507 |
7.880 |
0.000 |
z |
0.000 |
0.000 |
3.473 |
<r2> (average value of r
2) Å
2
<r2> |
74.243 |
(<r2>)1/2 |
8.616 |