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 |
3277 |
3135 |
23.54 |
|
|
|
2 |
A |
3253 |
3112 |
2.47 |
|
|
|
3 |
A |
3153 |
3017 |
11.47 |
|
|
|
4 |
A |
1580 |
1512 |
0.63 |
|
|
|
5 |
A |
1366 |
1307 |
25.67 |
|
|
|
6 |
A |
1225 |
1172 |
28.29 |
|
|
|
7 |
A |
1186 |
1135 |
4.23 |
|
|
|
8 |
A |
1166 |
1115 |
9.51 |
|
|
|
9 |
A |
1055 |
1009 |
12.47 |
|
|
|
10 |
A |
961 |
920 |
17.11 |
|
|
|
11 |
A |
791 |
757 |
12.25 |
|
|
|
12 |
A |
786 |
752 |
1.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9899.0 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9470.4 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 |
-0.047 |
|
|
|
2 |
N |
-0.383 |
|
|
|
3 |
O |
-0.354 |
|
|
|
4 |
H |
0.224 |
|
|
|
5 |
H |
0.250 |
|
|
|
6 |
H |
0.311 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.376 |
-1.838 |
1.740 |
2.880 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.119 |
-0.505 |
-2.187 |
y |
-0.505 |
-19.108 |
-1.172 |
z |
-2.187 |
-1.172 |
-16.930 |
|
Traceless |
| x | y | z |
x |
1.900 |
-0.505 |
-2.187 |
y |
-0.505 |
-2.584 |
-1.172 |
z |
-2.187 |
-1.172 |
0.684 |
|
Polar |
3z2-r2 | 1.368 |
x2-y2 | 2.989 |
xy | -0.505 |
xz | -2.187 |
yz | -1.172 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.407 |
-0.050 |
-0.194 |
y |
-0.050 |
2.502 |
-0.103 |
z |
-0.194 |
-0.103 |
2.308 |
<r2> (average value of r
2) Å
2
<r2> |
34.706 |
(<r2>)1/2 |
5.891 |