Vibrational Frequencies calculated at BLYP/STO-3G
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' |
3384 |
3131 |
0.60 |
34.81 |
0.72 |
0.84 |
2 |
A' |
3223 |
2982 |
1.26 |
15.49 |
0.05 |
0.10 |
3 |
A' |
3214 |
2974 |
0.05 |
77.81 |
0.06 |
0.11 |
4 |
A' |
2261 |
2091 |
9.86 |
20.92 |
0.25 |
0.39 |
5 |
A' |
1637 |
1515 |
3.86 |
9.42 |
0.74 |
0.85 |
6 |
A' |
1584 |
1466 |
2.39 |
20.61 |
0.74 |
0.85 |
7 |
A' |
1520 |
1407 |
0.43 |
4.01 |
0.74 |
0.85 |
8 |
A' |
1403 |
1298 |
5.01 |
7.96 |
0.69 |
0.81 |
9 |
A' |
1135 |
1050 |
4.63 |
2.49 |
0.21 |
0.35 |
10 |
A' |
1035 |
958 |
0.61 |
5.96 |
0.50 |
0.66 |
11 |
A' |
831 |
769 |
0.04 |
3.76 |
0.20 |
0.33 |
12 |
A' |
520 |
481 |
1.01 |
0.94 |
0.27 |
0.42 |
13 |
A' |
204 |
188 |
1.68 |
1.68 |
0.73 |
0.84 |
14 |
A" |
3390 |
3136 |
0.61 |
18.42 |
0.75 |
0.86 |
15 |
A" |
3310 |
3062 |
0.11 |
42.15 |
0.75 |
0.86 |
16 |
A" |
1631 |
1509 |
4.23 |
17.64 |
0.75 |
0.86 |
17 |
A" |
1335 |
1235 |
0.01 |
11.74 |
0.75 |
0.86 |
18 |
A" |
1158 |
1072 |
0.37 |
0.65 |
0.75 |
0.86 |
19 |
A" |
825 |
763 |
5.66 |
0.19 |
0.75 |
0.86 |
20 |
A" |
359 |
332 |
0.06 |
1.57 |
0.75 |
0.86 |
21 |
A" |
202 |
187 |
0.40 |
0.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17080.7 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 15803.1 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.205 |
|
|
|
2 |
C |
-0.129 |
|
|
|
3 |
C |
0.058 |
|
|
|
4 |
N |
-0.185 |
|
|
|
5 |
H |
0.084 |
|
|
|
6 |
H |
0.086 |
|
|
|
7 |
H |
0.086 |
|
|
|
8 |
H |
0.103 |
|
|
|
9 |
H |
0.103 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.743 |
2.548 |
0.000 |
3.087 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.764 |
-3.027 |
0.000 |
y |
-3.027 |
-25.285 |
0.000 |
z |
0.000 |
0.000 |
-22.161 |
|
Traceless |
| x | y | z |
x |
-1.041 |
-3.027 |
0.000 |
y |
-3.027 |
-1.823 |
0.000 |
z |
0.000 |
0.000 |
2.864 |
|
Polar |
3z2-r2 | 5.728 |
x2-y2 | 0.521 |
xy | -3.027 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.921 |
0.991 |
0.000 |
y |
0.991 |
3.486 |
0.000 |
z |
0.000 |
0.000 |
2.035 |
<r2> (average value of r
2) Å
2
<r2> |
91.596 |
(<r2>)1/2 |
9.571 |