Vibrational Frequencies calculated at HF/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' |
3800 |
3430 |
231.44 |
271.53 |
0.31 |
0.47 |
2 |
A' |
2613 |
2358 |
28.01 |
169.62 |
0.12 |
0.21 |
3 |
A' |
2292 |
2069 |
919.39 |
9.55 |
0.72 |
0.83 |
4 |
A' |
1452 |
1311 |
0.62 |
46.76 |
0.24 |
0.39 |
5 |
A' |
881 |
795 |
518.96 |
10.34 |
0.73 |
0.84 |
6 |
A' |
697 |
629 |
3.57 |
9.41 |
0.19 |
0.32 |
7 |
A' |
691 |
624 |
46.72 |
11.53 |
0.50 |
0.66 |
8 |
A' |
649 |
586 |
0.23 |
0.45 |
0.62 |
0.76 |
9 |
A' |
491 |
443 |
66.50 |
1.64 |
0.58 |
0.73 |
10 |
A' |
190 |
171 |
10.41 |
0.34 |
0.73 |
0.85 |
11 |
A' |
151 |
137 |
11.09 |
9.01 |
0.73 |
0.84 |
12 |
A" |
2607 |
2353 |
47.13 |
138.37 |
0.75 |
0.86 |
13 |
A" |
1322 |
1193 |
4.80 |
5.99 |
0.75 |
0.86 |
14 |
A" |
811 |
732 |
113.98 |
0.29 |
0.75 |
0.86 |
15 |
A" |
693 |
626 |
4.42 |
2.68 |
0.75 |
0.86 |
16 |
A" |
474 |
428 |
10.39 |
9.20 |
0.75 |
0.86 |
17 |
A" |
436 |
394 |
0.87 |
0.28 |
0.75 |
0.86 |
18 |
A" |
149 |
135 |
0.22 |
10.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10199.9 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 9206.4 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 HF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.102 |
|
|
|
2 |
C |
0.547 |
|
|
|
3 |
N |
-0.623 |
|
|
|
4 |
C |
0.339 |
|
|
|
5 |
C |
0.339 |
|
|
|
6 |
N |
-0.428 |
|
|
|
7 |
N |
-0.428 |
|
|
|
8 |
H |
0.357 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.618 |
5.446 |
0.000 |
5.681 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.753 |
-5.257 |
0.000 |
y |
-5.257 |
-35.737 |
0.000 |
z |
0.000 |
0.000 |
-53.651 |
|
Traceless |
| x | y | z |
x |
6.941 |
-5.257 |
0.000 |
y |
-5.257 |
9.965 |
0.000 |
z |
0.000 |
0.000 |
-16.906 |
|
Polar |
3z2-r2 | -33.811 |
x2-y2 | -2.016 |
xy | -5.257 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.442 |
-0.106 |
0.000 |
y |
-0.106 |
10.954 |
0.000 |
z |
0.000 |
0.000 |
8.113 |
<r2> (average value of r
2) Å
2
<r2> |
208.395 |
(<r2>)1/2 |
14.436 |