Vibrational Frequencies calculated at mPW1PW91/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' |
3780 |
3323 |
92.48 |
|
|
|
2 |
A' |
3543 |
3114 |
39.13 |
|
|
|
3 |
A' |
1527 |
1342 |
32.14 |
|
|
|
4 |
A' |
1488 |
1308 |
14.15 |
|
|
|
5 |
A' |
1269 |
1115 |
1.66 |
|
|
|
6 |
A' |
1251 |
1100 |
0.11 |
|
|
|
7 |
A' |
1146 |
1008 |
7.67 |
|
|
|
8 |
A' |
1057 |
929 |
17.74 |
|
|
|
9 |
A' |
1047 |
920 |
17.51 |
|
|
|
10 |
A' |
974 |
856 |
0.23 |
|
|
|
11 |
A' |
932 |
819 |
1.00 |
|
|
|
12 |
A" |
849 |
747 |
11.13 |
|
|
|
13 |
A" |
665 |
585 |
8.48 |
|
|
|
14 |
A" |
649 |
571 |
15.42 |
|
|
|
15 |
A" |
490 |
430 |
83.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10333.7 cm
-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 9082.3 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 mPW1PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.067 |
|
|
|
2 |
N |
-0.199 |
|
|
|
3 |
N |
-0.045 |
|
|
|
4 |
N |
-0.066 |
|
|
|
5 |
N |
-0.154 |
|
|
|
6 |
H |
0.132 |
|
|
|
7 |
H |
0.265 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.148 |
4.442 |
0.000 |
4.934 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.406 |
1.773 |
0.000 |
y |
1.773 |
-24.680 |
0.000 |
z |
0.000 |
0.000 |
-25.912 |
|
Traceless |
| x | y | z |
x |
-2.110 |
1.773 |
0.000 |
y |
1.773 |
1.979 |
0.000 |
z |
0.000 |
0.000 |
0.131 |
|
Polar |
3z2-r2 | 0.262 |
x2-y2 | -2.726 |
xy | 1.773 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.624 |
0.177 |
0.000 |
y |
0.177 |
3.750 |
0.000 |
z |
0.000 |
0.000 |
0.914 |
<r2> (average value of r
2) Å
2
<r2> |
73.948 |
(<r2>)1/2 |
8.599 |