Vibrational Frequencies calculated at BLYP/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' |
3201 |
3177 |
4.08 |
66.97 |
0.68 |
0.81 |
2 |
A' |
3108 |
3084 |
4.97 |
159.85 |
0.13 |
0.23 |
3 |
A' |
3088 |
3064 |
10.16 |
33.34 |
0.64 |
0.78 |
4 |
A' |
1620 |
1608 |
3.79 |
22.88 |
0.15 |
0.27 |
5 |
A' |
1415 |
1404 |
14.19 |
17.86 |
0.37 |
0.54 |
6 |
A' |
1325 |
1315 |
59.57 |
23.23 |
0.33 |
0.50 |
7 |
A' |
1270 |
1260 |
4.78 |
13.99 |
0.43 |
0.60 |
8 |
A' |
1096 |
1088 |
58.23 |
21.80 |
0.51 |
0.68 |
9 |
A' |
849 |
843 |
40.28 |
0.10 |
0.74 |
0.85 |
10 |
A' |
584 |
580 |
1.57 |
10.59 |
0.30 |
0.46 |
11 |
A' |
332 |
329 |
1.43 |
0.66 |
0.68 |
0.81 |
12 |
A" |
993 |
986 |
54.99 |
0.06 |
0.75 |
0.86 |
13 |
A" |
990 |
983 |
2.08 |
1.45 |
0.75 |
0.86 |
14 |
A" |
653 |
648 |
0.26 |
9.03 |
0.75 |
0.86 |
15 |
A" |
191 |
190 |
0.19 |
1.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10358.1 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 10279.3 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.210 |
|
|
|
2 |
C |
0.060 |
|
|
|
3 |
N |
-0.026 |
|
|
|
4 |
O |
-0.271 |
|
|
|
5 |
H |
0.158 |
|
|
|
6 |
H |
0.147 |
|
|
|
7 |
H |
0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.541 |
3.317 |
0.000 |
3.657 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.751 |
-0.132 |
0.000 |
y |
-0.132 |
-23.630 |
0.000 |
z |
0.000 |
0.000 |
-23.259 |
|
Traceless |
| x | y | z |
x |
0.693 |
-0.132 |
0.000 |
y |
-0.132 |
-0.625 |
0.000 |
z |
0.000 |
0.000 |
-0.069 |
|
Polar |
3z2-r2 | -0.137 |
x2-y2 | 0.879 |
xy | -0.132 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.452 |
2.353 |
0.000 |
y |
2.353 |
6.231 |
0.000 |
z |
0.000 |
0.000 |
1.745 |
<r2> (average value of r
2) Å
2
<r2> |
78.994 |
(<r2>)1/2 |
8.888 |