Vibrational Frequencies calculated at B3LYP/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 |
A |
3741 |
3610 |
34.82 |
|
|
|
2 |
A |
3606 |
3480 |
43.22 |
|
|
|
3 |
A |
3250 |
3136 |
2.29 |
|
|
|
4 |
A |
3163 |
3052 |
10.41 |
|
|
|
5 |
A |
3150 |
3039 |
9.76 |
|
|
|
6 |
A |
1790 |
1727 |
217.08 |
|
|
|
7 |
A |
1696 |
1637 |
28.99 |
|
|
|
8 |
A |
1618 |
1561 |
108.58 |
|
|
|
9 |
A |
1438 |
1387 |
81.47 |
|
|
|
10 |
A |
1356 |
1308 |
44.09 |
|
|
|
11 |
A |
1289 |
1244 |
94.01 |
|
|
|
12 |
A |
1113 |
1074 |
3.51 |
|
|
|
13 |
A |
1034 |
998 |
3.35 |
|
|
|
14 |
A |
1028 |
992 |
25.60 |
|
|
|
15 |
A |
1000 |
965 |
8.48 |
|
|
|
16 |
A |
827 |
798 |
18.33 |
|
|
|
17 |
A |
814 |
785 |
5.59 |
|
|
|
18 |
A |
622 |
600 |
10.83 |
|
|
|
19 |
A |
609 |
588 |
5.77 |
|
|
|
20 |
A |
474 |
457 |
7.18 |
|
|
|
21 |
A |
465 |
448 |
5.27 |
|
|
|
22 |
A |
275 |
265 |
6.79 |
|
|
|
23 |
A |
165 |
159 |
142.22 |
|
|
|
24 |
A |
112 |
108 |
54.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17315.3 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 16709.2 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.088 |
|
|
|
2 |
C |
0.397 |
|
|
|
3 |
N |
-0.531 |
|
|
|
4 |
O |
-0.365 |
|
|
|
5 |
C |
-0.285 |
|
|
|
6 |
H |
0.085 |
|
|
|
7 |
H |
0.262 |
|
|
|
8 |
H |
0.257 |
|
|
|
9 |
H |
0.145 |
|
|
|
10 |
H |
0.122 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.458 |
-3.390 |
0.273 |
3.431 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
114.988 |
(<r2>)1/2 |
10.723 |