Vibrational Frequencies calculated at B1B95/CEP-31G
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 |
3800 |
3638 |
34.07 |
|
|
|
2 |
A |
3641 |
3486 |
52.41 |
|
|
|
3 |
A |
3288 |
3148 |
13.15 |
|
|
|
4 |
A |
3201 |
3065 |
19.31 |
|
|
|
5 |
A |
3175 |
3040 |
9.59 |
|
|
|
6 |
A |
1719 |
1646 |
109.50 |
|
|
|
7 |
A |
1686 |
1614 |
198.95 |
|
|
|
8 |
A |
1637 |
1567 |
108.45 |
|
|
|
9 |
A |
1444 |
1383 |
133.62 |
|
|
|
10 |
A |
1370 |
1311 |
59.13 |
|
|
|
11 |
A |
1300 |
1245 |
62.19 |
|
|
|
12 |
A |
1103 |
1056 |
1.56 |
|
|
|
13 |
A |
1046 |
1002 |
7.14 |
|
|
|
14 |
A |
1044 |
1000 |
7.80 |
|
|
|
15 |
A |
1037 |
993 |
96.54 |
|
|
|
16 |
A |
829 |
793 |
3.01 |
|
|
|
17 |
A |
827 |
792 |
57.65 |
|
|
|
18 |
A |
646 |
618 |
144.73 |
|
|
|
19 |
A |
601 |
576 |
6.88 |
|
|
|
20 |
A |
547 |
524 |
195.56 |
|
|
|
21 |
A |
472 |
452 |
0.44 |
|
|
|
22 |
A |
451 |
432 |
5.07 |
|
|
|
23 |
A |
259 |
248 |
8.62 |
|
|
|
24 |
A |
129 |
124 |
5.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17625.6 cm
-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 16876.6 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.068 |
|
|
|
2 |
C |
-0.308 |
|
|
|
3 |
N |
-0.397 |
|
|
|
4 |
O |
-0.124 |
|
|
|
5 |
C |
-0.598 |
|
|
|
6 |
H |
0.271 |
|
|
|
7 |
H |
0.328 |
|
|
|
8 |
H |
0.315 |
|
|
|
9 |
H |
0.254 |
|
|
|
10 |
H |
0.189 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.337 |
-4.196 |
0.001 |
4.210 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.798 |
3.453 |
-0.002 |
y |
3.453 |
-30.698 |
-0.000 |
z |
-0.002 |
-0.000 |
-32.174 |
|
Traceless |
| x | y | z |
x |
10.638 |
3.453 |
-0.002 |
y |
3.453 |
-4.212 |
-0.000 |
z |
-0.002 |
-0.000 |
-6.426 |
|
Polar |
3z2-r2 | -12.852 |
x2-y2 | 9.900 |
xy | 3.453 |
xz | -0.002 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.605 |
0.957 |
0.000 |
y |
0.957 |
6.428 |
0.000 |
z |
0.000 |
0.000 |
2.892 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |