Vibrational Frequencies calculated at PBEPBE/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' |
3112 |
3083 |
4.72 |
|
|
|
2 |
A' |
2982 |
2955 |
7.45 |
|
|
|
3 |
A' |
1501 |
1488 |
10.87 |
|
|
|
4 |
A' |
1418 |
1405 |
8.67 |
|
|
|
5 |
A' |
1325 |
1313 |
81.25 |
|
|
|
6 |
A' |
1093 |
1083 |
0.42 |
|
|
|
7 |
A' |
920 |
912 |
34.57 |
|
|
|
8 |
A' |
790 |
783 |
55.72 |
|
|
|
9 |
A' |
600 |
595 |
43.50 |
|
|
|
10 |
A' |
328 |
325 |
2.93 |
|
|
|
11 |
A" |
3047 |
3019 |
19.30 |
|
|
|
12 |
A" |
1485 |
1471 |
14.24 |
|
|
|
13 |
A" |
1096 |
1086 |
0.16 |
|
|
|
14 |
A" |
353 |
349 |
2.90 |
|
|
|
15 |
A" |
128 |
127 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10088.3 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 9996.5 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 PBEPBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.430 |
|
|
|
2 |
O |
-0.286 |
|
|
|
3 |
H |
0.243 |
|
|
|
4 |
H |
0.230 |
|
|
|
5 |
H |
0.230 |
|
|
|
6 |
N |
0.251 |
|
|
|
7 |
O |
-0.237 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.078 |
-0.152 |
0.000 |
2.084 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.150 |
0.766 |
0.000 |
y |
0.766 |
-25.340 |
0.000 |
z |
0.000 |
0.000 |
-21.842 |
|
Traceless |
| x | y | z |
x |
2.441 |
0.766 |
0.000 |
y |
0.766 |
-3.844 |
0.000 |
z |
0.000 |
0.000 |
1.403 |
|
Polar |
3z2-r2 | 2.806 |
x2-y2 | 4.190 |
xy | 0.766 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.327 |
0.893 |
0.000 |
y |
0.893 |
4.063 |
0.000 |
z |
0.000 |
0.000 |
2.215 |
<r2> (average value of r
2) Å
2
<r2> |
69.043 |
(<r2>)1/2 |
8.309 |