Vibrational Frequencies calculated at B1B95/cc-pVTZ
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' |
3199 |
3062 |
1.69 |
|
|
|
2 |
A' |
3104 |
2971 |
0.42 |
|
|
|
3 |
A' |
1485 |
1422 |
52.04 |
|
|
|
4 |
A' |
1467 |
1404 |
60.28 |
|
|
|
5 |
A' |
1406 |
1346 |
10.69 |
|
|
|
6 |
A' |
1140 |
1091 |
1.72 |
|
|
|
7 |
A' |
957 |
916 |
14.23 |
|
|
|
8 |
A' |
680 |
651 |
20.37 |
|
|
|
9 |
A' |
628 |
601 |
5.41 |
|
|
|
10 |
A" |
3232 |
3094 |
0.24 |
|
|
|
11 |
A" |
1701 |
1628 |
335.71 |
|
|
|
12 |
A" |
1465 |
1402 |
34.71 |
|
|
|
13 |
A" |
1112 |
1064 |
9.80 |
|
|
|
14 |
A" |
480 |
460 |
0.69 |
|
|
|
15 |
A" |
23 |
22 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11039.3 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 10565.7 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.217 |
|
|
|
2 |
N |
0.338 |
|
|
|
3 |
H |
0.143 |
|
|
|
4 |
H |
0.135 |
|
|
|
5 |
H |
0.135 |
|
|
|
6 |
O |
-0.267 |
|
|
|
7 |
O |
-0.267 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.035 |
-3.492 |
0.000 |
3.493 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.311 |
-0.085 |
0.000 |
y |
-0.085 |
-21.864 |
0.000 |
z |
0.000 |
0.000 |
-26.154 |
|
Traceless |
| x | y | z |
x |
2.698 |
-0.085 |
0.000 |
y |
-0.085 |
1.868 |
0.000 |
z |
0.000 |
0.000 |
-4.566 |
|
Polar |
3z2-r2 | -9.133 |
x2-y2 | 0.553 |
xy | -0.085 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.915 |
-0.027 |
0.000 |
y |
-0.027 |
4.343 |
0.000 |
z |
0.000 |
0.000 |
5.135 |
<r2> (average value of r
2) Å
2
<r2> |
63.140 |
(<r2>)1/2 |
7.946 |