Vibrational Frequencies calculated at BLYP/6-31G
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' |
3114 |
3090 |
6.26 |
|
|
|
2 |
A' |
2981 |
2958 |
10.93 |
|
|
|
3 |
A' |
1489 |
1477 |
129.49 |
|
|
|
4 |
A' |
1479 |
1467 |
5.44 |
|
|
|
5 |
A' |
1403 |
1392 |
32.92 |
|
|
|
6 |
A' |
1112 |
1103 |
0.30 |
|
|
|
7 |
A' |
873 |
867 |
42.19 |
|
|
|
8 |
A' |
744 |
738 |
36.27 |
|
|
|
9 |
A' |
485 |
481 |
92.58 |
|
|
|
10 |
A' |
279 |
277 |
0.99 |
|
|
|
11 |
A" |
3058 |
3035 |
25.01 |
|
|
|
12 |
A" |
1468 |
1457 |
12.10 |
|
|
|
13 |
A" |
1100 |
1092 |
0.03 |
|
|
|
14 |
A" |
334 |
332 |
3.80 |
|
|
|
15 |
A" |
65 |
64 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9991.2 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 9915.3 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.194 |
|
|
|
2 |
O |
-0.331 |
|
|
|
3 |
H |
0.173 |
|
|
|
4 |
H |
0.161 |
|
|
|
5 |
H |
0.161 |
|
|
|
6 |
N |
0.242 |
|
|
|
7 |
O |
-0.211 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.277 |
-0.180 |
0.000 |
2.285 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.273 |
1.023 |
0.000 |
y |
1.023 |
-26.206 |
0.000 |
z |
0.000 |
0.000 |
-22.130 |
|
Traceless |
| x | y | z |
x |
2.895 |
1.023 |
0.000 |
y |
1.023 |
-4.505 |
0.000 |
z |
0.000 |
0.000 |
1.610 |
|
Polar |
3z2-r2 | 3.219 |
x2-y2 | 4.934 |
xy | 1.023 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
72.183 |
(<r2>)1/2 |
8.496 |