Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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 |
3717 |
3560 |
17.03 |
|
|
|
2 |
A |
3712 |
3555 |
23.45 |
|
|
|
3 |
A |
3604 |
3452 |
6.81 |
|
|
|
4 |
A |
3600 |
3448 |
24.32 |
|
|
|
5 |
A |
3550 |
3400 |
2.76 |
|
|
|
6 |
A |
1786 |
1710 |
280.33 |
|
|
|
7 |
A |
1641 |
1572 |
129.07 |
|
|
|
8 |
A |
1626 |
1557 |
38.55 |
|
|
|
9 |
A |
1474 |
1411 |
106.07 |
|
|
|
10 |
A |
1192 |
1142 |
22.25 |
|
|
|
11 |
A |
1136 |
1088 |
73.23 |
|
|
|
12 |
A |
1099 |
1052 |
10.09 |
|
|
|
13 |
A |
962 |
921 |
10.02 |
|
|
|
14 |
A |
821 |
787 |
46.73 |
|
|
|
15 |
A |
784 |
751 |
163.97 |
|
|
|
16 |
A |
657 |
629 |
163.20 |
|
|
|
17 |
A |
580 |
555 |
231.27 |
|
|
|
18 |
A |
538 |
515 |
15.97 |
|
|
|
19 |
A |
469 |
449 |
0.11 |
|
|
|
20 |
A |
408 |
391 |
14.22 |
|
|
|
21 |
A |
361 |
346 |
38.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16857.6 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 16144.6 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.428 |
|
|
|
2 |
N |
-0.554 |
|
|
|
3 |
N |
-0.582 |
|
|
|
4 |
N |
-0.561 |
|
|
|
5 |
H |
0.211 |
|
|
|
6 |
H |
0.260 |
|
|
|
7 |
H |
0.264 |
|
|
|
8 |
H |
0.272 |
|
|
|
9 |
H |
0.261 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.790 |
-2.600 |
-0.038 |
2.718 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.327 |
-0.937 |
2.870 |
y |
-0.937 |
-25.465 |
0.389 |
z |
2.870 |
0.389 |
-25.904 |
|
Traceless |
| x | y | z |
x |
8.357 |
-0.937 |
2.870 |
y |
-0.937 |
-3.849 |
0.389 |
z |
2.870 |
0.389 |
-4.508 |
|
Polar |
3z2-r2 | -9.016 |
x2-y2 | 8.138 |
xy | -0.937 |
xz | 2.870 |
yz | 0.389 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.501 |
-0.356 |
0.062 |
y |
-0.356 |
5.967 |
-0.002 |
z |
0.062 |
-0.002 |
2.846 |
<r2> (average value of r
2) Å
2
<r2> |
71.855 |
(<r2>)1/2 |
8.477 |