Vibrational Frequencies calculated at PBE1PBE/3-21G
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 |
3444 |
3308 |
4.06 |
|
|
|
2 |
A1 |
3092 |
2969 |
38.26 |
|
|
|
3 |
A1 |
1731 |
1663 |
36.68 |
|
|
|
4 |
A1 |
1525 |
1465 |
3.62 |
|
|
|
5 |
A1 |
1077 |
1035 |
55.22 |
|
|
|
6 |
A1 |
725 |
696 |
25.20 |
|
|
|
7 |
A1 |
444 |
426 |
1.95 |
|
|
|
8 |
A2 |
3550 |
3410 |
0.00 |
|
|
|
9 |
A2 |
1428 |
1372 |
0.00 |
|
|
|
10 |
A2 |
1088 |
1045 |
0.00 |
|
|
|
11 |
A2 |
283 |
272 |
0.00 |
|
|
|
12 |
B1 |
3551 |
3410 |
0.64 |
|
|
|
13 |
B1 |
3142 |
3018 |
24.58 |
|
|
|
14 |
B1 |
1374 |
1319 |
0.22 |
|
|
|
15 |
B1 |
834 |
801 |
0.33 |
|
|
|
16 |
B1 |
439 |
421 |
117.69 |
|
|
|
17 |
B2 |
3444 |
3308 |
0.76 |
|
|
|
18 |
B2 |
1718 |
1650 |
3.13 |
|
|
|
19 |
B2 |
1408 |
1353 |
3.06 |
|
|
|
20 |
B2 |
1068 |
1026 |
44.88 |
|
|
|
21 |
B2 |
577 |
554 |
598.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17971.1 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 17259.4 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.165 |
|
|
|
2 |
N |
-0.704 |
|
|
|
3 |
N |
-0.704 |
|
|
|
4 |
H |
0.240 |
|
|
|
5 |
H |
0.240 |
|
|
|
6 |
H |
0.273 |
|
|
|
7 |
H |
0.273 |
|
|
|
8 |
H |
0.273 |
|
|
|
9 |
H |
0.273 |
|
|
|
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 |
-2.203 |
2.203 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.281 |
0.000 |
0.000 |
y |
0.000 |
-25.115 |
0.000 |
z |
0.000 |
0.000 |
-17.673 |
|
Traceless |
| x | y | z |
x |
5.113 |
0.000 |
0.000 |
y |
0.000 |
-8.139 |
0.000 |
z |
0.000 |
0.000 |
3.025 |
|
Polar |
3z2-r2 | 6.051 |
x2-y2 | 8.834 |
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 |
3.612 |
0.000 |
0.000 |
y |
0.000 |
3.460 |
0.000 |
z |
0.000 |
0.000 |
3.022 |
<r2> (average value of r
2) Å
2
<r2> |
54.596 |
(<r2>)1/2 |
7.389 |