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' |
3560 |
3399 |
221.45 |
420.18 |
0.32 |
0.48 |
2 |
A' |
2372 |
2265 |
4.27 |
148.38 |
0.13 |
0.22 |
3 |
A' |
2259 |
2157 |
508.99 |
10.61 |
0.50 |
0.66 |
4 |
A' |
1355 |
1294 |
0.55 |
40.08 |
0.25 |
0.40 |
5 |
A' |
793 |
757 |
54.75 |
13.99 |
0.69 |
0.81 |
6 |
A' |
683 |
653 |
415.34 |
16.51 |
0.17 |
0.29 |
7 |
A' |
671 |
641 |
127.89 |
7.15 |
0.33 |
0.50 |
8 |
A' |
630 |
602 |
0.03 |
0.16 |
0.17 |
0.29 |
9 |
A' |
519 |
495 |
94.30 |
2.06 |
0.69 |
0.82 |
10 |
A' |
187 |
179 |
3.00 |
0.48 |
0.75 |
0.86 |
11 |
A' |
152 |
145 |
5.88 |
8.79 |
0.73 |
0.84 |
12 |
A" |
2362 |
2255 |
24.41 |
137.75 |
0.75 |
0.86 |
13 |
A" |
1234 |
1178 |
0.14 |
4.80 |
0.75 |
0.86 |
14 |
A" |
775 |
740 |
112.99 |
0.51 |
0.75 |
0.86 |
15 |
A" |
671 |
641 |
11.36 |
1.11 |
0.75 |
0.86 |
16 |
A" |
513 |
490 |
13.40 |
5.88 |
0.75 |
0.86 |
17 |
A" |
462 |
441 |
1.77 |
0.12 |
0.75 |
0.86 |
18 |
A" |
148 |
141 |
0.53 |
10.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9672.3 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 9236.1 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 |
-0.030 |
|
|
|
2 |
C |
0.621 |
|
|
|
3 |
N |
-0.755 |
|
|
|
4 |
C |
0.364 |
|
|
|
5 |
C |
0.364 |
|
|
|
6 |
N |
-0.470 |
|
|
|
7 |
N |
-0.470 |
|
|
|
8 |
H |
0.375 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.493 |
5.899 |
0.000 |
6.085 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.970 |
-4.947 |
0.000 |
y |
-4.947 |
-31.836 |
0.000 |
z |
0.000 |
0.000 |
-51.544 |
|
Traceless |
| x | y | z |
x |
3.720 |
-4.947 |
0.000 |
y |
-4.947 |
12.922 |
0.000 |
z |
0.000 |
0.000 |
-16.642 |
|
Polar |
3z2-r2 | -33.284 |
x2-y2 | -6.134 |
xy | -4.947 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.639 |
-0.057 |
0.000 |
y |
-0.057 |
10.871 |
0.000 |
z |
0.000 |
0.000 |
7.914 |
<r2> (average value of r
2) Å
2
<r2> |
208.804 |
(<r2>)1/2 |
14.450 |