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 |
A' |
3737 |
3609 |
39.28 |
|
|
|
2 |
A' |
3513 |
3392 |
1.12 |
|
|
|
3 |
A' |
3156 |
3048 |
24.94 |
|
|
|
4 |
A' |
3065 |
2959 |
10.30 |
|
|
|
5 |
A' |
1732 |
1672 |
262.08 |
|
|
|
6 |
A' |
1484 |
1433 |
24.80 |
|
|
|
7 |
A' |
1441 |
1391 |
67.86 |
|
|
|
8 |
A' |
1379 |
1332 |
3.67 |
|
|
|
9 |
A' |
1273 |
1230 |
88.14 |
|
|
|
10 |
A' |
1105 |
1067 |
185.95 |
|
|
|
11 |
A' |
1006 |
972 |
34.49 |
|
|
|
12 |
A' |
862 |
832 |
0.41 |
|
|
|
13 |
A' |
535 |
516 |
41.05 |
|
|
|
14 |
A' |
407 |
393 |
1.58 |
|
|
|
15 |
A" |
3131 |
3024 |
16.27 |
|
|
|
16 |
A" |
1473 |
1423 |
9.90 |
|
|
|
17 |
A" |
1063 |
1026 |
8.49 |
|
|
|
18 |
A" |
830 |
802 |
24.43 |
|
|
|
19 |
A" |
613 |
592 |
143.60 |
|
|
|
20 |
A" |
516 |
498 |
24.90 |
|
|
|
21 |
A" |
130 |
125 |
0.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16224.8 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 15668.3 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 |
C |
-0.322 |
|
|
|
2 |
C |
-0.381 |
|
|
|
3 |
N |
-0.092 |
|
|
|
4 |
O |
-0.346 |
|
|
|
5 |
H |
0.148 |
|
|
|
6 |
H |
0.167 |
|
|
|
7 |
H |
0.167 |
|
|
|
8 |
H |
0.250 |
|
|
|
9 |
H |
0.409 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.261 |
-1.089 |
0.000 |
1.666 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.936 |
-1.306 |
0.000 |
y |
-1.306 |
-27.244 |
0.000 |
z |
0.000 |
0.000 |
-24.881 |
|
Traceless |
| x | y | z |
x |
6.127 |
-1.306 |
0.000 |
y |
-1.306 |
-4.836 |
0.000 |
z |
0.000 |
0.000 |
-1.291 |
|
Polar |
3z2-r2 | -2.582 |
x2-y2 | 7.309 |
xy | -1.306 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.190 |
0.157 |
0.000 |
y |
0.157 |
5.913 |
0.000 |
z |
0.000 |
0.000 |
3.223 |
<r2> (average value of r
2) Å
2
<r2> |
64.657 |
(<r2>)1/2 |
8.041 |