Vibrational Frequencies calculated at B3LYP/CEP-31G
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 |
3177 |
3077 |
6.52 |
|
|
|
2 |
A1 |
3017 |
2922 |
39.77 |
|
|
|
3 |
A1 |
1551 |
1502 |
8.33 |
|
|
|
4 |
A1 |
1469 |
1423 |
2.09 |
|
|
|
5 |
A1 |
1413 |
1368 |
29.08 |
|
|
|
6 |
A1 |
1084 |
1050 |
11.00 |
|
|
|
7 |
A1 |
819 |
793 |
1.39 |
|
|
|
8 |
A1 |
339 |
328 |
0.54 |
|
|
|
9 |
A2 |
3100 |
3002 |
0.00 |
|
|
|
10 |
A2 |
1489 |
1442 |
0.00 |
|
|
|
11 |
A2 |
1079 |
1045 |
0.00 |
|
|
|
12 |
A2 |
451 |
437 |
0.00 |
|
|
|
13 |
A2 |
75 |
73 |
0.00 |
|
|
|
14 |
B1 |
3098 |
3000 |
98.85 |
|
|
|
15 |
B1 |
1510 |
1462 |
32.73 |
|
|
|
16 |
B1 |
943 |
913 |
0.90 |
|
|
|
17 |
B1 |
166 |
161 |
0.10 |
|
|
|
18 |
B2 |
3173 |
3073 |
49.46 |
|
|
|
19 |
B2 |
3017 |
2921 |
4.25 |
|
|
|
20 |
B2 |
1462 |
1416 |
14.44 |
|
|
|
21 |
B2 |
1398 |
1354 |
2.74 |
|
|
|
22 |
B2 |
1146 |
1110 |
9.31 |
|
|
|
23 |
B2 |
872 |
845 |
19.00 |
|
|
|
24 |
B2 |
598 |
579 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18222.3 cm
-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 17646.5 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.046 |
|
|
|
2 |
N |
-0.046 |
|
|
|
3 |
C |
-0.510 |
|
|
|
4 |
C |
-0.510 |
|
|
|
5 |
H |
0.236 |
|
|
|
6 |
H |
0.236 |
|
|
|
7 |
H |
0.160 |
|
|
|
8 |
H |
0.160 |
|
|
|
9 |
H |
0.160 |
|
|
|
10 |
H |
0.160 |
|
|
|
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 |
4.109 |
4.109 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.356 |
0.000 |
0.000 |
y |
0.000 |
-23.283 |
0.000 |
z |
0.000 |
0.000 |
-29.873 |
|
Traceless |
| x | y | z |
x |
2.222 |
0.000 |
0.000 |
y |
0.000 |
3.831 |
0.000 |
z |
0.000 |
0.000 |
-6.053 |
|
Polar |
3z2-r2 | -12.107 |
x2-y2 | -1.073 |
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 |
3.787 |
0.000 |
0.000 |
y |
0.000 |
7.161 |
0.000 |
z |
0.000 |
0.000 |
4.828 |
<r2> (average value of r
2) Å
2
<r2> |
70.752 |
(<r2>)1/2 |
8.411 |