Vibrational Frequencies calculated at LSDA/6-31G(2df,p)
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 |
3151 |
3100 |
11.74 |
|
|
|
2 |
A1 |
2978 |
2930 |
2.10 |
|
|
|
3 |
A1 |
1702 |
1675 |
15.75 |
|
|
|
4 |
A1 |
1374 |
1352 |
0.05 |
|
|
|
5 |
A1 |
1287 |
1267 |
45.79 |
|
|
|
6 |
A1 |
1245 |
1225 |
5.03 |
|
|
|
7 |
A1 |
1033 |
1016 |
1.92 |
|
|
|
8 |
A1 |
912 |
897 |
13.18 |
|
|
|
9 |
A2 |
1081 |
1064 |
0.00 |
|
|
|
10 |
A2 |
899 |
884 |
0.00 |
|
|
|
11 |
A2 |
544 |
536 |
0.00 |
|
|
|
12 |
B1 |
3015 |
2966 |
4.92 |
|
|
|
13 |
B1 |
946 |
931 |
15.22 |
|
|
|
14 |
B1 |
796 |
784 |
2.74 |
|
|
|
15 |
B1 |
376 |
370 |
40.02 |
|
|
|
16 |
B2 |
3136 |
3085 |
4.66 |
|
|
|
17 |
B2 |
1770 |
1742 |
0.00 |
|
|
|
18 |
B2 |
1345 |
1323 |
29.91 |
|
|
|
19 |
B2 |
1175 |
1157 |
0.04 |
|
|
|
20 |
B2 |
1052 |
1035 |
18.84 |
|
|
|
21 |
B2 |
910 |
895 |
87.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15363.4 cm
-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 15117.6 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 LSDA/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.304 |
|
|
|
2 |
N |
-0.052 |
|
|
|
3 |
N |
-0.052 |
|
|
|
4 |
C |
-0.161 |
|
|
|
5 |
C |
-0.161 |
|
|
|
6 |
H |
0.207 |
|
|
|
7 |
H |
0.207 |
|
|
|
8 |
H |
0.158 |
|
|
|
9 |
H |
0.158 |
|
|
|
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 |
-0.408 |
0.408 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.776 |
0.000 |
0.000 |
y |
0.000 |
-34.070 |
0.000 |
z |
0.000 |
0.000 |
-21.685 |
|
Traceless |
| x | y | z |
x |
0.102 |
0.000 |
0.000 |
y |
0.000 |
-9.340 |
0.000 |
z |
0.000 |
0.000 |
9.238 |
|
Polar |
3z2-r2 | 18.476 |
x2-y2 | 6.294 |
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 |
3.768 |
0.000 |
0.000 |
y |
0.000 |
5.545 |
0.000 |
z |
0.000 |
0.000 |
8.173 |
<r2> (average value of r
2) Å
2
<r2> |
76.530 |
(<r2>)1/2 |
8.748 |