Vibrational Frequencies calculated at HF/CEP-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 |
3851 |
3458 |
1.18 |
97.61 |
0.73 |
0.85 |
2 |
A |
3752 |
3369 |
3.98 |
196.89 |
0.04 |
0.07 |
3 |
A |
3355 |
3012 |
0.03 |
126.63 |
0.44 |
0.61 |
4 |
A |
1918 |
1722 |
0.19 |
67.68 |
0.17 |
0.30 |
5 |
A |
1802 |
1618 |
36.78 |
11.87 |
0.72 |
0.84 |
6 |
A |
1428 |
1283 |
0.08 |
17.81 |
0.26 |
0.42 |
7 |
A |
1371 |
1231 |
0.05 |
25.03 |
0.68 |
0.81 |
8 |
A |
1113 |
1000 |
0.65 |
14.31 |
0.38 |
0.55 |
9 |
A |
1051 |
944 |
88.79 |
2.08 |
0.48 |
0.65 |
10 |
A |
934 |
838 |
146.74 |
2.09 |
0.26 |
0.41 |
11 |
A |
575 |
516 |
1.67 |
8.05 |
0.39 |
0.56 |
12 |
A |
320 |
288 |
2.27 |
3.98 |
0.51 |
0.67 |
13 |
A |
257 |
231 |
20.53 |
1.81 |
0.75 |
0.86 |
14 |
B |
3851 |
3458 |
4.13 |
33.68 |
0.75 |
0.86 |
15 |
B |
3751 |
3368 |
0.50 |
51.66 |
0.75 |
0.86 |
16 |
B |
3356 |
3014 |
75.11 |
0.82 |
0.75 |
0.86 |
17 |
B |
1817 |
1632 |
62.31 |
7.94 |
0.75 |
0.86 |
18 |
B |
1494 |
1342 |
11.47 |
1.81 |
0.75 |
0.86 |
19 |
B |
1226 |
1101 |
135.92 |
0.62 |
0.75 |
0.86 |
20 |
B |
1208 |
1084 |
1.46 |
3.73 |
0.75 |
0.86 |
21 |
B |
927 |
832 |
248.23 |
18.07 |
0.75 |
0.86 |
22 |
B |
849 |
763 |
218.02 |
5.75 |
0.75 |
0.86 |
23 |
B |
341 |
306 |
30.63 |
0.39 |
0.75 |
0.86 |
24 |
B |
238 |
214 |
144.69 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 20391.6 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 18311.7 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 HF/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.244 |
|
|
|
2 |
C |
-0.244 |
|
|
|
3 |
N |
-0.567 |
|
|
|
4 |
N |
-0.567 |
|
|
|
5 |
H |
0.214 |
|
|
|
6 |
H |
0.214 |
|
|
|
7 |
H |
0.296 |
|
|
|
8 |
H |
0.296 |
|
|
|
9 |
H |
0.301 |
|
|
|
10 |
H |
0.301 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.670 |
2.670 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.106 |
-1.841 |
0.000 |
y |
-1.841 |
-25.026 |
0.000 |
z |
0.000 |
0.000 |
-28.373 |
|
Traceless |
| x | y | z |
x |
6.593 |
-1.841 |
0.000 |
y |
-1.841 |
-0.786 |
0.000 |
z |
0.000 |
0.000 |
-5.807 |
|
Polar |
3z2-r2 | -11.614 |
x2-y2 | 4.920 |
xy | -1.841 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.871 |
0.595 |
0.000 |
y |
0.595 |
7.974 |
0.000 |
z |
0.000 |
0.000 |
3.213 |
<r2> (average value of r
2) Å
2
<r2> |
82.740 |
(<r2>)1/2 |
9.096 |