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' |
4249 |
3469 |
19.64 |
|
|
|
2 |
A' |
3684 |
3008 |
21.29 |
|
|
|
3 |
A' |
3617 |
2954 |
17.85 |
|
|
|
4 |
A' |
2450 |
2000 |
43.41 |
|
|
|
5 |
A' |
1806 |
1474 |
27.92 |
|
|
|
6 |
A' |
1701 |
1389 |
40.19 |
|
|
|
7 |
A' |
1579 |
1290 |
11.17 |
|
|
|
8 |
A' |
1354 |
1105 |
16.36 |
|
|
|
9 |
A' |
1144 |
934 |
45.52 |
|
|
|
10 |
A' |
1126 |
920 |
15.56 |
|
|
|
11 |
A' |
713 |
582 |
9.38 |
|
|
|
12 |
A' |
246 |
201 |
1.61 |
|
|
|
13 |
A" |
3756 |
3067 |
0.41 |
|
|
|
14 |
A" |
1221 |
997 |
0.29 |
|
|
|
15 |
A" |
1091 |
891 |
7.43 |
|
|
|
16 |
A" |
711 |
580 |
0.00 |
|
|
|
17 |
A" |
413 |
337 |
96.41 |
|
|
|
18 |
A" |
352 |
287 |
0.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15606.4 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 12742.6 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 |
0.024 |
|
|
|
2 |
C |
-0.039 |
|
|
|
3 |
C |
-0.148 |
|
|
|
4 |
O |
-0.265 |
|
|
|
5 |
H |
0.084 |
|
|
|
6 |
H |
0.074 |
|
|
|
7 |
H |
0.074 |
|
|
|
8 |
H |
0.197 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.848 |
0.817 |
0.000 |
1.178 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.918 |
1.079 |
0.000 |
y |
1.079 |
-23.868 |
0.000 |
z |
0.000 |
0.000 |
-21.994 |
|
Traceless |
| x | y | z |
x |
3.013 |
1.079 |
0.000 |
y |
1.079 |
-2.912 |
0.000 |
z |
0.000 |
0.000 |
-0.101 |
|
Polar |
3z2-r2 | -0.202 |
x2-y2 | 3.950 |
xy | 1.079 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.833 |
-1.832 |
0.000 |
y |
-1.832 |
5.493 |
0.000 |
z |
0.000 |
0.000 |
1.112 |
<r2> (average value of r
2) Å
2
<r2> |
86.208 |
(<r2>)1/2 |
9.285 |