Vibrational Frequencies calculated at HF/6-31+G**
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' |
3307 |
2990 |
20.11 |
80.57 |
0.67 |
0.80 |
2 |
A' |
3208 |
2901 |
51.24 |
161.25 |
0.01 |
0.02 |
3 |
A' |
2527 |
2285 |
1801.49 |
4.72 |
0.03 |
0.06 |
4 |
A' |
1653 |
1495 |
1.87 |
8.64 |
0.11 |
0.20 |
5 |
A' |
1614 |
1460 |
11.96 |
16.32 |
0.58 |
0.73 |
6 |
A' |
1586 |
1434 |
50.67 |
11.64 |
0.46 |
0.63 |
7 |
A' |
1255 |
1135 |
28.36 |
2.02 |
0.64 |
0.78 |
8 |
A' |
915 |
828 |
53.63 |
9.79 |
0.15 |
0.25 |
9 |
A' |
704 |
636 |
62.88 |
0.45 |
0.58 |
0.73 |
10 |
A' |
119 |
108 |
25.25 |
1.60 |
0.72 |
0.83 |
11 |
A" |
3279 |
2965 |
26.90 |
75.12 |
0.75 |
0.86 |
12 |
A" |
1632 |
1476 |
5.86 |
13.90 |
0.75 |
0.86 |
13 |
A" |
1233 |
1115 |
1.43 |
1.24 |
0.75 |
0.86 |
14 |
A" |
682 |
617 |
57.66 |
0.97 |
0.75 |
0.86 |
15 |
A" |
36 |
32 |
4.45 |
1.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11875.2 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 10737.5 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.231 |
|
|
|
2 |
N |
-0.436 |
|
|
|
3 |
C |
0.748 |
|
|
|
4 |
O |
-0.525 |
|
|
|
5 |
H |
0.151 |
|
|
|
6 |
H |
0.146 |
|
|
|
7 |
H |
0.146 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.867 |
2.117 |
0.000 |
3.563 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.888 |
-0.842 |
0.000 |
y |
-0.842 |
-25.704 |
0.000 |
z |
0.000 |
0.000 |
-22.722 |
|
Traceless |
| x | y | z |
x |
1.325 |
-0.842 |
0.000 |
y |
-0.842 |
-2.899 |
0.000 |
z |
0.000 |
0.000 |
1.574 |
|
Polar |
3z2-r2 | 3.148 |
x2-y2 | 2.816 |
xy | -0.842 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.248 |
1.727 |
0.000 |
y |
1.727 |
5.682 |
0.000 |
z |
0.000 |
0.000 |
3.029 |
<r2> (average value of r
2) Å
2
<r2> |
83.710 |
(<r2>)1/2 |
9.149 |