Vibrational Frequencies calculated at B3LYPultrafine/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' |
3325 |
3208 |
0.53 |
97.98 |
0.10 |
0.18 |
2 |
A' |
3296 |
3180 |
0.38 |
59.51 |
0.63 |
0.78 |
3 |
A' |
3272 |
3157 |
1.09 |
76.58 |
0.39 |
0.56 |
4 |
A' |
1563 |
1508 |
9.40 |
4.23 |
0.12 |
0.22 |
5 |
A' |
1405 |
1356 |
26.91 |
20.04 |
0.50 |
0.66 |
6 |
A' |
1376 |
1328 |
1.78 |
8.63 |
0.22 |
0.36 |
7 |
A' |
1229 |
1186 |
6.52 |
8.61 |
0.28 |
0.44 |
8 |
A' |
1152 |
1112 |
15.11 |
9.12 |
0.60 |
0.75 |
9 |
A' |
1074 |
1036 |
2.61 |
6.86 |
0.13 |
0.24 |
10 |
A' |
1026 |
990 |
15.04 |
2.69 |
0.57 |
0.73 |
11 |
A' |
945 |
912 |
3.81 |
5.26 |
0.62 |
0.77 |
12 |
A' |
900 |
869 |
1.06 |
1.55 |
0.47 |
0.64 |
13 |
A' |
794 |
767 |
14.74 |
7.46 |
0.16 |
0.27 |
14 |
A" |
948 |
915 |
1.56 |
1.79 |
0.75 |
0.86 |
15 |
A" |
905 |
874 |
4.11 |
1.63 |
0.75 |
0.86 |
16 |
A" |
805 |
776 |
72.70 |
1.41 |
0.75 |
0.86 |
17 |
A" |
638 |
616 |
11.31 |
0.13 |
0.75 |
0.86 |
18 |
A" |
583 |
562 |
7.19 |
1.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12618.6 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 12175.7 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 B3LYPultrafine/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.342 |
|
|
|
2 |
C |
0.068 |
|
|
|
3 |
C |
0.158 |
|
|
|
4 |
N |
-0.218 |
|
|
|
5 |
O |
-0.353 |
|
|
|
6 |
H |
0.203 |
|
|
|
7 |
H |
0.240 |
|
|
|
8 |
H |
0.244 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.864 |
1.461 |
0.000 |
3.215 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.778 |
-2.502 |
0.000 |
y |
-2.502 |
-24.553 |
0.000 |
z |
0.000 |
0.000 |
-30.148 |
|
Traceless |
| x | y | z |
x |
-1.427 |
-2.502 |
0.000 |
y |
-2.502 |
4.910 |
0.000 |
z |
0.000 |
0.000 |
-3.483 |
|
Polar |
3z2-r2 | -6.966 |
x2-y2 | -4.225 |
xy | -2.502 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.580 |
-0.312 |
0.000 |
y |
-0.312 |
6.332 |
0.000 |
z |
0.000 |
0.000 |
1.758 |
<r2> (average value of r
2) Å
2
<r2> |
79.215 |
(<r2>)1/2 |
8.900 |