Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G
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' |
3342 |
3342 |
0.68 |
101.67 |
0.10 |
0.18 |
2 |
A' |
3316 |
3316 |
0.42 |
53.72 |
0.69 |
0.82 |
3 |
A' |
3293 |
3293 |
1.00 |
75.70 |
0.40 |
0.57 |
4 |
A' |
1550 |
1550 |
9.29 |
5.64 |
0.14 |
0.25 |
5 |
A' |
1400 |
1400 |
29.12 |
11.23 |
0.62 |
0.76 |
6 |
A' |
1371 |
1371 |
1.02 |
14.75 |
0.33 |
0.50 |
7 |
A' |
1219 |
1219 |
5.11 |
8.81 |
0.22 |
0.36 |
8 |
A' |
1159 |
1159 |
15.59 |
8.25 |
0.63 |
0.77 |
9 |
A' |
1076 |
1076 |
2.23 |
7.06 |
0.14 |
0.24 |
10 |
A' |
1021 |
1021 |
12.87 |
2.47 |
0.55 |
0.71 |
11 |
A' |
943 |
943 |
3.44 |
5.57 |
0.58 |
0.73 |
12 |
A' |
895 |
895 |
1.18 |
1.92 |
0.47 |
0.64 |
13 |
A' |
778 |
778 |
12.53 |
8.36 |
0.15 |
0.26 |
14 |
A" |
932 |
932 |
2.96 |
1.81 |
0.75 |
0.86 |
15 |
A" |
898 |
898 |
3.48 |
1.55 |
0.75 |
0.86 |
16 |
A" |
801 |
801 |
74.61 |
1.41 |
0.75 |
0.86 |
17 |
A" |
637 |
637 |
11.67 |
0.14 |
0.75 |
0.86 |
18 |
A" |
582 |
582 |
6.89 |
1.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12605.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12605.9 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.356 |
|
|
|
2 |
C |
0.052 |
|
|
|
3 |
C |
0.148 |
|
|
|
4 |
N |
-0.208 |
|
|
|
5 |
O |
-0.346 |
|
|
|
6 |
H |
0.213 |
|
|
|
7 |
H |
0.246 |
|
|
|
8 |
H |
0.249 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.861 |
1.453 |
0.000 |
3.209 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.997 |
-2.500 |
-0.002 |
y |
-2.500 |
-24.798 |
0.000 |
z |
-0.002 |
0.000 |
-30.364 |
|
Traceless |
| x | y | z |
x |
-1.416 |
-2.500 |
-0.002 |
y |
-2.500 |
4.883 |
0.000 |
z |
-0.002 |
0.000 |
-3.467 |
|
Polar |
3z2-r2 | -6.934 |
x2-y2 | -4.200 |
xy | -2.500 |
xz | -0.002 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.585 |
-0.319 |
0.000 |
y |
-0.319 |
6.314 |
0.000 |
z |
0.000 |
0.000 |
1.732 |
<r2> (average value of r
2) Å
2
<r2> |
79.767 |
(<r2>)1/2 |
8.931 |