Vibrational Frequencies calculated at PBEPBE/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' |
3121 |
3078 |
5.66 |
|
|
|
2 |
A' |
2983 |
2942 |
11.52 |
|
|
|
3 |
A' |
1657 |
1634 |
152.98 |
|
|
|
4 |
A' |
1447 |
1427 |
5.76 |
|
|
|
5 |
A' |
1387 |
1368 |
4.21 |
|
|
|
6 |
A' |
1134 |
1118 |
0.26 |
|
|
|
7 |
A' |
972 |
959 |
46.82 |
|
|
|
8 |
A' |
836 |
825 |
54.03 |
|
|
|
9 |
A' |
580 |
572 |
114.05 |
|
|
|
10 |
A' |
332 |
328 |
1.42 |
|
|
|
11 |
A" |
3057 |
3015 |
17.31 |
|
|
|
12 |
A" |
1431 |
1412 |
10.03 |
|
|
|
13 |
A" |
1114 |
1099 |
0.15 |
|
|
|
14 |
A" |
377 |
372 |
1.98 |
|
|
|
15 |
A" |
138 |
136 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10283.0 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 10142.1 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 PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.169 |
|
|
|
2 |
O |
-0.311 |
|
|
|
3 |
H |
0.155 |
|
|
|
4 |
H |
0.149 |
|
|
|
5 |
H |
0.149 |
|
|
|
6 |
N |
0.253 |
|
|
|
7 |
O |
-0.227 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.113 |
0.069 |
0.000 |
2.115 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.448 |
0.606 |
0.000 |
y |
0.606 |
-24.925 |
0.000 |
z |
0.000 |
0.000 |
-21.868 |
|
Traceless |
| x | y | z |
x |
1.948 |
0.606 |
0.000 |
y |
0.606 |
-3.267 |
0.000 |
z |
0.000 |
0.000 |
1.319 |
|
Polar |
3z2-r2 | 2.637 |
x2-y2 | 3.477 |
xy | 0.606 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.662 |
0.888 |
0.000 |
y |
0.888 |
4.348 |
0.000 |
z |
0.000 |
0.000 |
2.733 |
<r2> (average value of r
2) Å
2
<r2> |
66.738 |
(<r2>)1/2 |
8.169 |