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 |
3292 |
3162 |
7.55 |
|
|
|
2 |
A1 |
3107 |
2984 |
1.66 |
|
|
|
3 |
A1 |
1701 |
1633 |
20.45 |
|
|
|
4 |
A1 |
1438 |
1381 |
20.88 |
|
|
|
5 |
A1 |
1364 |
1310 |
1.94 |
|
|
|
6 |
A1 |
1245 |
1196 |
9.57 |
|
|
|
7 |
A1 |
1037 |
996 |
15.11 |
|
|
|
8 |
A1 |
907 |
871 |
6.69 |
|
|
|
9 |
A2 |
1179 |
1132 |
0.00 |
|
|
|
10 |
A2 |
968 |
930 |
0.00 |
|
|
|
11 |
A2 |
581 |
558 |
0.00 |
|
|
|
12 |
B1 |
3154 |
3029 |
1.33 |
|
|
|
13 |
B1 |
1011 |
971 |
22.12 |
|
|
|
14 |
B1 |
862 |
828 |
8.74 |
|
|
|
15 |
B1 |
384 |
369 |
50.39 |
|
|
|
16 |
B2 |
3274 |
3145 |
10.16 |
|
|
|
17 |
B2 |
1757 |
1688 |
0.26 |
|
|
|
18 |
B2 |
1323 |
1270 |
8.88 |
|
|
|
19 |
B2 |
1257 |
1207 |
1.38 |
|
|
|
20 |
B2 |
1081 |
1038 |
31.50 |
|
|
|
21 |
B2 |
971 |
932 |
94.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15945.8 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 15314.4 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 |
-0.110 |
|
|
|
2 |
N |
-0.516 |
|
|
|
3 |
N |
-0.516 |
|
|
|
4 |
C |
0.013 |
|
|
|
5 |
C |
0.013 |
|
|
|
6 |
H |
0.313 |
|
|
|
7 |
H |
0.313 |
|
|
|
8 |
H |
0.246 |
|
|
|
9 |
H |
0.246 |
|
|
|
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 |
-0.303 |
0.303 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.338 |
0.000 |
0.000 |
y |
0.000 |
-35.170 |
0.000 |
z |
0.000 |
0.000 |
-21.269 |
|
Traceless |
| x | y | z |
x |
-0.119 |
0.000 |
0.000 |
y |
0.000 |
-10.367 |
0.000 |
z |
0.000 |
0.000 |
10.485 |
|
Polar |
3z2-r2 | 20.971 |
x2-y2 | 6.832 |
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 |
2.871 |
0.000 |
0.000 |
y |
0.000 |
4.275 |
0.000 |
z |
0.000 |
0.000 |
7.372 |
<r2> (average value of r
2) Å
2
<r2> |
77.679 |
(<r2>)1/2 |
8.814 |