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' |
3489 |
3338 |
1.73 |
|
|
|
2 |
A' |
3100 |
2966 |
8.33 |
|
|
|
3 |
A' |
2363 |
2261 |
0.27 |
|
|
|
4 |
A' |
1728 |
1653 |
24.38 |
|
|
|
5 |
A' |
1520 |
1454 |
14.92 |
|
|
|
6 |
A' |
1390 |
1330 |
0.15 |
|
|
|
7 |
A' |
1104 |
1056 |
17.51 |
|
|
|
8 |
A' |
895 |
856 |
30.01 |
|
|
|
9 |
A' |
675 |
646 |
221.62 |
|
|
|
10 |
A' |
610 |
584 |
55.26 |
|
|
|
11 |
A' |
234 |
224 |
9.93 |
|
|
|
12 |
A" |
3596 |
3441 |
4.60 |
|
|
|
13 |
A" |
3143 |
3007 |
2.50 |
|
|
|
14 |
A" |
1406 |
1345 |
0.15 |
|
|
|
15 |
A" |
1242 |
1188 |
0.00 |
|
|
|
16 |
A" |
903 |
864 |
0.16 |
|
|
|
17 |
A" |
458 |
438 |
14.29 |
|
|
|
18 |
A" |
311 |
298 |
62.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14083.3 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 13473.5 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 |
N |
-0.670 |
|
|
|
2 |
C |
-0.333 |
|
|
|
3 |
C |
0.324 |
|
|
|
4 |
N |
-0.484 |
|
|
|
5 |
H |
0.300 |
|
|
|
6 |
H |
0.300 |
|
|
|
7 |
H |
0.281 |
|
|
|
8 |
H |
0.281 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.604 |
1.738 |
0.000 |
2.366 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.493 |
6.871 |
0.000 |
y |
6.871 |
-29.235 |
0.000 |
z |
0.000 |
0.000 |
-21.188 |
|
Traceless |
| x | y | z |
x |
-0.282 |
6.871 |
0.000 |
y |
6.871 |
-5.894 |
0.000 |
z |
0.000 |
0.000 |
6.176 |
|
Polar |
3z2-r2 | 12.352 |
x2-y2 | 3.742 |
xy | 6.871 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.240 |
-0.871 |
0.000 |
y |
-0.871 |
4.387 |
0.000 |
z |
0.000 |
0.000 |
3.176 |
<r2> (average value of r
2) Å
2
<r2> |
82.837 |
(<r2>)1/2 |
9.101 |