Vibrational Frequencies calculated at PBEPBE/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' |
3222 |
3177 |
2.20 |
64.45 |
0.67 |
0.80 |
2 |
A' |
3122 |
3079 |
4.48 |
161.59 |
0.13 |
0.23 |
3 |
A' |
3101 |
3058 |
8.28 |
29.41 |
0.66 |
0.80 |
4 |
A' |
1634 |
1611 |
4.04 |
24.43 |
0.15 |
0.27 |
5 |
A' |
1408 |
1389 |
13.48 |
12.94 |
0.39 |
0.57 |
6 |
A' |
1363 |
1344 |
74.84 |
30.27 |
0.34 |
0.50 |
7 |
A' |
1266 |
1248 |
1.76 |
10.77 |
0.47 |
0.64 |
8 |
A' |
1106 |
1090 |
57.67 |
19.09 |
0.52 |
0.68 |
9 |
A' |
862 |
850 |
35.48 |
0.17 |
0.44 |
0.61 |
10 |
A' |
592 |
583 |
2.03 |
10.37 |
0.30 |
0.46 |
11 |
A' |
329 |
324 |
1.42 |
0.65 |
0.68 |
0.81 |
12 |
A" |
994 |
980 |
37.18 |
0.38 |
0.75 |
0.86 |
13 |
A" |
993 |
980 |
29.43 |
1.28 |
0.75 |
0.86 |
14 |
A" |
655 |
646 |
0.44 |
8.65 |
0.75 |
0.86 |
15 |
A" |
190 |
187 |
0.30 |
1.14 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10417.6 cm
-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 10273.8 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 PBEPBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.269 |
|
|
|
2 |
C |
0.027 |
|
|
|
3 |
N |
-0.028 |
|
|
|
4 |
O |
-0.272 |
|
|
|
5 |
H |
0.188 |
|
|
|
6 |
H |
0.177 |
|
|
|
7 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.535 |
3.316 |
0.000 |
3.654 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.583 |
-0.097 |
0.000 |
y |
-0.097 |
-23.505 |
0.000 |
z |
0.000 |
0.000 |
-23.356 |
|
Traceless |
| x | y | z |
x |
0.848 |
-0.097 |
0.000 |
y |
-0.097 |
-0.536 |
0.000 |
z |
0.000 |
0.000 |
-0.312 |
|
Polar |
3z2-r2 | -0.624 |
x2-y2 | 0.922 |
xy | -0.097 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.430 |
2.313 |
0.000 |
y |
2.313 |
6.161 |
0.000 |
z |
0.000 |
0.000 |
1.764 |
<r2> (average value of r
2) Å
2
<r2> |
78.399 |
(<r2>)1/2 |
8.854 |