Vibrational Frequencies calculated at HF/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' |
3531 |
3198 |
0.50 |
|
|
|
2 |
A' |
3510 |
3179 |
0.06 |
|
|
|
3 |
A' |
3495 |
3165 |
2.32 |
|
|
|
4 |
A' |
1698 |
1538 |
14.13 |
|
|
|
5 |
A' |
1649 |
1493 |
26.52 |
|
|
|
6 |
A' |
1458 |
1321 |
12.26 |
|
|
|
7 |
A' |
1381 |
1250 |
0.00 |
|
|
|
8 |
A' |
1256 |
1137 |
11.88 |
|
|
|
9 |
A' |
1146 |
1037 |
30.06 |
|
|
|
10 |
A' |
1106 |
1002 |
13.41 |
|
|
|
11 |
A' |
1094 |
991 |
22.59 |
|
|
|
12 |
A' |
998 |
904 |
10.23 |
|
|
|
13 |
A' |
974 |
883 |
50.71 |
|
|
|
14 |
A" |
1087 |
984 |
0.06 |
|
|
|
15 |
A" |
1023 |
927 |
12.60 |
|
|
|
16 |
A" |
923 |
836 |
54.80 |
|
|
|
17 |
A" |
719 |
651 |
29.92 |
|
|
|
18 |
A" |
669 |
606 |
30.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13858.5 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 12550.2 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 HF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.645 |
|
|
|
2 |
C |
0.426 |
|
|
|
3 |
N |
-0.613 |
|
|
|
4 |
C |
-0.089 |
|
|
|
5 |
C |
0.067 |
|
|
|
6 |
H |
0.295 |
|
|
|
7 |
H |
0.271 |
|
|
|
8 |
H |
0.289 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.066 |
-1.089 |
0.000 |
1.524 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.891 |
-1.180 |
0.000 |
y |
-1.180 |
-21.588 |
0.000 |
z |
0.000 |
0.000 |
-30.311 |
|
Traceless |
| x | y | z |
x |
-6.941 |
-1.180 |
0.000 |
y |
-1.180 |
10.013 |
0.000 |
z |
0.000 |
0.000 |
-3.071 |
|
Polar |
3z2-r2 | -6.143 |
x2-y2 | -11.303 |
xy | -1.180 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.121 |
-0.080 |
0.000 |
y |
-0.080 |
5.643 |
0.000 |
z |
0.000 |
0.000 |
1.739 |
<r2> (average value of r
2) Å
2
<r2> |
76.317 |
(<r2>)1/2 |
8.736 |