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 |
3697 |
3537 |
28.35 |
|
|
|
2 |
A |
3563 |
3409 |
27.62 |
|
|
|
3 |
A |
3202 |
3063 |
4.15 |
|
|
|
4 |
A |
3143 |
3007 |
9.79 |
|
|
|
5 |
A |
3077 |
2944 |
4.34 |
|
|
|
6 |
A |
1787 |
1709 |
229.08 |
|
|
|
7 |
A |
1672 |
1600 |
78.31 |
|
|
|
8 |
A |
1548 |
1481 |
12.04 |
|
|
|
9 |
A |
1524 |
1458 |
15.53 |
|
|
|
10 |
A |
1421 |
1360 |
41.61 |
|
|
|
11 |
A |
1358 |
1299 |
169.71 |
|
|
|
12 |
A |
1143 |
1094 |
0.34 |
|
|
|
13 |
A |
1087 |
1040 |
16.21 |
|
|
|
14 |
A |
1002 |
958 |
5.51 |
|
|
|
15 |
A |
829 |
794 |
2.20 |
|
|
|
16 |
A |
685 |
655 |
84.45 |
|
|
|
17 |
A |
550 |
526 |
100.50 |
|
|
|
18 |
A |
540 |
516 |
11.53 |
|
|
|
19 |
A |
496 |
475 |
156.37 |
|
|
|
20 |
A |
410 |
392 |
3.40 |
|
|
|
21 |
A |
67 |
64 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16400.0 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15689.8 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 |
-0.692 |
|
|
|
2 |
C |
0.612 |
|
|
|
3 |
N |
-0.779 |
|
|
|
4 |
O |
-0.500 |
|
|
|
5 |
H |
0.250 |
|
|
|
6 |
H |
0.227 |
|
|
|
7 |
H |
0.227 |
|
|
|
8 |
H |
0.332 |
|
|
|
9 |
H |
0.324 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.311 |
-3.800 |
0.001 |
3.812 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.575 |
-2.621 |
-0.001 |
y |
-2.621 |
-24.697 |
-0.002 |
z |
-0.001 |
-0.002 |
-24.527 |
|
Traceless |
| x | y | z |
x |
4.037 |
-2.621 |
-0.001 |
y |
-2.621 |
-2.145 |
-0.002 |
z |
-0.001 |
-0.002 |
-1.892 |
|
Polar |
3z2-r2 | -3.783 |
x2-y2 | 4.121 |
xy | -2.621 |
xz | -0.001 |
yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.409 |
-0.024 |
-0.000 |
y |
-0.024 |
4.947 |
-0.000 |
z |
-0.000 |
-0.000 |
2.415 |
<r2> (average value of r
2) Å
2
<r2> |
75.190 |
(<r2>)1/2 |
8.671 |