Vibrational Frequencies calculated at B3LYP/6-311+G(3df,2p)
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 |
3208 |
3103 |
15.59 |
|
|
|
2 |
A1 |
3043 |
2942 |
0.07 |
|
|
|
3 |
A1 |
1691 |
1636 |
23.14 |
|
|
|
4 |
A1 |
1408 |
1362 |
2.34 |
|
|
|
5 |
A1 |
1388 |
1342 |
28.05 |
|
|
|
6 |
A1 |
1247 |
1206 |
4.32 |
|
|
|
7 |
A1 |
1030 |
996 |
1.79 |
|
|
|
8 |
A1 |
934 |
903 |
9.72 |
|
|
|
9 |
A2 |
1147 |
1110 |
0.00 |
|
|
|
10 |
A2 |
930 |
900 |
0.00 |
|
|
|
11 |
A2 |
550 |
532 |
0.00 |
|
|
|
12 |
B1 |
3071 |
2970 |
0.97 |
|
|
|
13 |
B1 |
1008 |
975 |
20.81 |
|
|
|
14 |
B1 |
834 |
806 |
5.40 |
|
|
|
15 |
B1 |
377 |
364 |
37.54 |
|
|
|
16 |
B2 |
3195 |
3089 |
4.60 |
|
|
|
17 |
B2 |
1763 |
1704 |
0.64 |
|
|
|
18 |
B2 |
1381 |
1335 |
34.45 |
|
|
|
19 |
B2 |
1249 |
1208 |
1.71 |
|
|
|
20 |
B2 |
1079 |
1043 |
38.60 |
|
|
|
21 |
B2 |
938 |
907 |
67.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15735.3 cm
-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 15216.1 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 B3LYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.552 |
|
|
|
2 |
N |
-0.911 |
|
|
|
3 |
N |
-0.911 |
|
|
|
4 |
C |
0.276 |
|
|
|
5 |
C |
0.276 |
|
|
|
6 |
H |
0.166 |
|
|
|
7 |
H |
0.166 |
|
|
|
8 |
H |
0.193 |
|
|
|
9 |
H |
0.193 |
|
|
|
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 |
-0.848 |
0.848 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.754 |
0.000 |
0.000 |
y |
0.000 |
-36.151 |
0.000 |
z |
0.000 |
0.000 |
-22.035 |
|
Traceless |
| x | y | z |
x |
0.339 |
0.000 |
0.000 |
y |
0.000 |
-10.757 |
0.000 |
z |
0.000 |
0.000 |
10.418 |
|
Polar |
3z2-r2 | 20.835 |
x2-y2 | 7.397 |
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 |
4.933 |
0.000 |
0.000 |
y |
0.000 |
7.203 |
0.000 |
z |
0.000 |
0.000 |
8.721 |
<r2> (average value of r
2) Å
2
<r2> |
77.312 |
(<r2>)1/2 |
8.793 |