Vibrational Frequencies calculated at B1B95/3-21G
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 |
3723 |
3562 |
67.88 |
|
|
|
2 |
A |
3639 |
3482 |
77.16 |
|
|
|
3 |
A |
3604 |
3448 |
89.80 |
|
|
|
4 |
A |
1695 |
1622 |
245.38 |
|
|
|
5 |
A |
1643 |
1572 |
154.68 |
|
|
|
6 |
A |
1416 |
1355 |
24.30 |
|
|
|
7 |
A |
1330 |
1272 |
3.50 |
|
|
|
8 |
A |
1117 |
1069 |
5.36 |
|
|
|
9 |
A |
1082 |
1035 |
18.00 |
|
|
|
10 |
A |
1040 |
995 |
1.91 |
|
|
|
11 |
A |
1019 |
974 |
17.79 |
|
|
|
12 |
A |
921 |
882 |
16.14 |
|
|
|
13 |
A |
853 |
816 |
20.99 |
|
|
|
14 |
A |
766 |
733 |
36.91 |
|
|
|
15 |
A |
736 |
704 |
1.27 |
|
|
|
16 |
A |
659 |
630 |
3.21 |
|
|
|
17 |
A |
584 |
559 |
276.49 |
|
|
|
18 |
A |
502 |
480 |
202.75 |
|
|
|
19 |
A |
376 |
360 |
3.13 |
|
|
|
20 |
A |
316 |
302 |
9.35 |
|
|
|
21 |
A |
270 |
259 |
62.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13644.9 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 13054.1 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.905 |
|
|
|
2 |
H |
0.363 |
|
|
|
3 |
N |
-0.610 |
|
|
|
4 |
N |
-0.045 |
|
|
|
5 |
N |
-0.084 |
|
|
|
6 |
N |
-0.403 |
|
|
|
7 |
H |
0.335 |
|
|
|
8 |
H |
0.359 |
|
|
|
9 |
N |
-0.820 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
5.900 |
3.933 |
0.001 |
7.091 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.209 |
0.327 |
-0.009 |
y |
0.327 |
-31.706 |
0.007 |
z |
-0.009 |
0.007 |
-35.229 |
|
Traceless |
| x | y | z |
x |
2.259 |
0.327 |
-0.009 |
y |
0.327 |
1.512 |
0.007 |
z |
-0.009 |
0.007 |
-3.771 |
|
Polar |
3z2-r2 | -7.543 |
x2-y2 | 0.498 |
xy | 0.327 |
xz | -0.009 |
yz | 0.007 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.312 |
0.000 |
0.000 |
y |
0.000 |
5.667 |
0.000 |
z |
0.000 |
0.000 |
1.762 |
<r2> (average value of r
2) Å
2
<r2> |
122.922 |
(<r2>)1/2 |
11.087 |