Vibrational Frequencies calculated at HF/STO-3G
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' |
4246 |
3467 |
7.34 |
|
|
|
2 |
A' |
3903 |
3187 |
2.33 |
|
|
|
3 |
A' |
3602 |
2941 |
0.90 |
|
|
|
4 |
A' |
2133 |
1742 |
81.31 |
|
|
|
5 |
A' |
2023 |
1651 |
6.83 |
|
|
|
6 |
A' |
1778 |
1452 |
2.19 |
|
|
|
7 |
A' |
1677 |
1369 |
10.01 |
|
|
|
8 |
A' |
1588 |
1297 |
6.07 |
|
|
|
9 |
A' |
1375 |
1122 |
157.98 |
|
|
|
10 |
A' |
1313 |
1072 |
10.79 |
|
|
|
11 |
A' |
1141 |
931 |
95.06 |
|
|
|
12 |
A' |
959 |
783 |
24.68 |
|
|
|
13 |
A' |
659 |
538 |
16.52 |
|
|
|
14 |
A' |
465 |
380 |
24.44 |
|
|
|
15 |
A' |
241 |
197 |
4.78 |
|
|
|
16 |
A" |
4085 |
3335 |
1.51 |
|
|
|
17 |
A" |
3714 |
3032 |
0.46 |
|
|
|
18 |
A" |
1623 |
1326 |
0.73 |
|
|
|
19 |
A" |
1360 |
1111 |
2.55 |
|
|
|
20 |
A" |
1027 |
838 |
0.72 |
|
|
|
21 |
A" |
614 |
501 |
57.24 |
|
|
|
22 |
A" |
538 |
439 |
46.81 |
|
|
|
23 |
A" |
254 |
207 |
56.35 |
|
|
|
24 |
A" |
66 |
54 |
2.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20190.5 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 16485.5 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 HF/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.299 |
|
|
|
2 |
O |
-0.275 |
|
|
|
3 |
O |
-0.292 |
|
|
|
4 |
C |
-0.046 |
|
|
|
5 |
N |
-0.373 |
|
|
|
6 |
H |
0.206 |
|
|
|
7 |
H |
0.084 |
|
|
|
8 |
H |
0.084 |
|
|
|
9 |
H |
0.156 |
|
|
|
10 |
H |
0.156 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.010 |
1.244 |
0.000 |
1.244 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.734 |
-1.054 |
0.000 |
y |
-1.054 |
-29.638 |
0.000 |
z |
0.000 |
0.000 |
-24.968 |
|
Traceless |
| x | y | z |
x |
-2.431 |
-1.054 |
0.000 |
y |
-1.054 |
-2.287 |
0.000 |
z |
0.000 |
0.000 |
4.718 |
|
Polar |
3z2-r2 | 9.437 |
x2-y2 | -0.096 |
xy | -1.054 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.208 |
-0.173 |
0.000 |
y |
-0.173 |
2.980 |
0.000 |
z |
0.000 |
0.000 |
1.875 |
<r2> (average value of r
2) Å
2
<r2> |
119.665 |
(<r2>)1/2 |
10.939 |