Vibrational Frequencies calculated at BLYP/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' |
3111 |
3094 |
3.82 |
|
|
|
2 |
A' |
3022 |
3006 |
0.68 |
|
|
|
3 |
A' |
1499 |
1491 |
13.02 |
|
|
|
4 |
A' |
1367 |
1360 |
1.11 |
|
|
|
5 |
A' |
1121 |
1115 |
85.83 |
|
|
|
6 |
A' |
1079 |
1073 |
2.88 |
|
|
|
7 |
A' |
773 |
768 |
9.04 |
|
|
|
8 |
A' |
557 |
554 |
10.91 |
|
|
|
9 |
A' |
503 |
501 |
3.05 |
|
|
|
10 |
A" |
3146 |
3129 |
1.52 |
|
|
|
11 |
A" |
1498 |
1490 |
3.37 |
|
|
|
12 |
A" |
1311 |
1304 |
86.58 |
|
|
|
13 |
A" |
1026 |
1021 |
14.85 |
|
|
|
14 |
A" |
404 |
402 |
0.17 |
|
|
|
15 |
A" |
24 |
24 |
0.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10220.7 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 10164.5 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 BLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.378 |
|
|
|
2 |
N |
0.214 |
|
|
|
3 |
H |
0.240 |
|
|
|
4 |
H |
0.229 |
|
|
|
5 |
H |
0.229 |
|
|
|
6 |
O |
-0.268 |
|
|
|
7 |
O |
-0.268 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.072 |
-3.241 |
0.000 |
3.241 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.323 |
-0.168 |
0.000 |
y |
-0.168 |
-21.664 |
0.000 |
z |
0.000 |
0.000 |
-25.749 |
|
Traceless |
| x | y | z |
x |
2.384 |
-0.168 |
0.000 |
y |
-0.168 |
1.871 |
0.000 |
z |
0.000 |
0.000 |
-4.255 |
|
Polar |
3z2-r2 | -8.510 |
x2-y2 | 0.342 |
xy | -0.168 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.090 |
-0.007 |
0.000 |
y |
-0.007 |
3.640 |
0.000 |
z |
0.000 |
0.000 |
4.605 |
<r2> (average value of r
2) Å
2
<r2> |
68.284 |
(<r2>)1/2 |
8.263 |