Vibrational Frequencies calculated at PBEPBEultrafine/6-31G*
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' |
3235 |
3182 |
0.12 |
117.39 |
0.10 |
0.19 |
2 |
A' |
3211 |
3158 |
0.13 |
59.51 |
0.66 |
0.79 |
3 |
A' |
3190 |
3137 |
1.84 |
93.62 |
0.39 |
0.56 |
4 |
A' |
1563 |
1537 |
6.66 |
2.07 |
0.08 |
0.15 |
5 |
A' |
1440 |
1416 |
26.76 |
23.68 |
0.38 |
0.55 |
6 |
A' |
1368 |
1345 |
3.20 |
2.78 |
0.12 |
0.21 |
7 |
A' |
1212 |
1192 |
4.91 |
12.09 |
0.23 |
0.38 |
8 |
A' |
1124 |
1106 |
17.95 |
4.45 |
0.70 |
0.82 |
9 |
A' |
1106 |
1088 |
5.39 |
9.41 |
0.13 |
0.23 |
10 |
A' |
1026 |
1009 |
8.10 |
5.14 |
0.72 |
0.83 |
11 |
A' |
900 |
885 |
6.93 |
3.13 |
0.57 |
0.73 |
12 |
A' |
890 |
875 |
0.72 |
2.25 |
0.65 |
0.79 |
13 |
A' |
850 |
836 |
21.67 |
5.49 |
0.15 |
0.26 |
14 |
A" |
858 |
844 |
5.94 |
2.56 |
0.75 |
0.86 |
15 |
A" |
812 |
798 |
0.17 |
0.39 |
0.75 |
0.86 |
16 |
A" |
751 |
739 |
49.28 |
1.65 |
0.75 |
0.86 |
17 |
A" |
629 |
619 |
1.61 |
0.52 |
0.75 |
0.86 |
18 |
A" |
592 |
582 |
12.52 |
1.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12378.2 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 12174.0 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.236 |
|
|
|
2 |
C |
0.033 |
|
|
|
3 |
C |
0.120 |
|
|
|
4 |
N |
-0.156 |
|
|
|
5 |
O |
-0.281 |
|
|
|
6 |
H |
0.163 |
|
|
|
7 |
H |
0.175 |
|
|
|
8 |
H |
0.183 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.420 |
1.487 |
0.000 |
2.840 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.954 |
-2.430 |
0.000 |
y |
-2.430 |
-24.680 |
0.000 |
z |
0.000 |
0.000 |
-29.591 |
|
Traceless |
| x | y | z |
x |
-0.819 |
-2.430 |
0.000 |
y |
-2.430 |
4.093 |
0.000 |
z |
0.000 |
0.000 |
-3.274 |
|
Polar |
3z2-r2 | -6.549 |
x2-y2 | -3.274 |
xy | -2.430 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.116 |
-0.208 |
0.000 |
y |
-0.208 |
6.865 |
0.000 |
z |
0.000 |
0.000 |
2.476 |
<r2> (average value of r
2) Å
2
<r2> |
77.520 |
(<r2>)1/2 |
8.805 |