Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G**
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' |
3309 |
3309 |
0.03 |
116.24 |
0.13 |
0.22 |
2 |
A' |
3286 |
3286 |
0.09 |
52.74 |
0.69 |
0.82 |
3 |
A' |
3265 |
3265 |
0.94 |
88.48 |
0.39 |
0.56 |
4 |
A' |
1592 |
1592 |
7.83 |
2.33 |
0.07 |
0.14 |
5 |
A' |
1462 |
1462 |
31.35 |
29.16 |
0.32 |
0.49 |
6 |
A' |
1403 |
1403 |
5.12 |
2.50 |
0.13 |
0.23 |
7 |
A' |
1246 |
1246 |
5.97 |
11.06 |
0.19 |
0.32 |
8 |
A' |
1157 |
1157 |
23.33 |
3.28 |
0.55 |
0.71 |
9 |
A' |
1127 |
1127 |
7.65 |
10.41 |
0.14 |
0.25 |
10 |
A' |
1051 |
1051 |
6.90 |
3.35 |
0.65 |
0.79 |
11 |
A' |
937 |
937 |
10.41 |
4.70 |
0.58 |
0.74 |
12 |
A' |
919 |
919 |
0.59 |
1.22 |
0.50 |
0.67 |
13 |
A' |
884 |
884 |
23.19 |
5.77 |
0.19 |
0.32 |
14 |
A" |
900 |
900 |
5.59 |
1.25 |
0.75 |
0.86 |
15 |
A" |
871 |
871 |
0.83 |
0.08 |
0.75 |
0.86 |
16 |
A" |
789 |
789 |
60.34 |
0.49 |
0.75 |
0.86 |
17 |
A" |
645 |
645 |
2.24 |
0.25 |
0.75 |
0.86 |
18 |
A" |
609 |
609 |
14.19 |
0.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12725.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12725.6 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 B2PLYP=FULLultrafine/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.315 |
|
|
|
2 |
C |
0.083 |
|
|
|
3 |
C |
0.168 |
|
|
|
4 |
N |
-0.126 |
|
|
|
5 |
O |
-0.189 |
|
|
|
6 |
H |
0.117 |
|
|
|
7 |
H |
0.126 |
|
|
|
8 |
H |
0.135 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.556 |
1.500 |
0.000 |
2.964 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.728 |
-2.550 |
-0.005 |
y |
-2.550 |
-25.138 |
-0.000 |
z |
-0.005 |
-0.000 |
-30.149 |
|
Traceless |
| x | y | z |
x |
-1.084 |
-2.550 |
-0.005 |
y |
-2.550 |
4.301 |
-0.000 |
z |
-0.005 |
-0.000 |
-3.216 |
|
Polar |
3z2-r2 | -6.432 |
x2-y2 | -3.590 |
xy | -2.550 |
xz | -0.005 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.175 |
-0.240 |
0.001 |
y |
-0.240 |
6.829 |
0.000 |
z |
0.001 |
0.000 |
2.976 |
<r2> (average value of r
2) Å
2
<r2> |
76.972 |
(<r2>)1/2 |
8.773 |