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' |
3893 |
3514 |
25.44 |
|
|
|
2 |
A' |
3423 |
3090 |
9.94 |
|
|
|
3 |
A' |
3333 |
3008 |
5.21 |
|
|
|
4 |
A' |
3301 |
2980 |
14.03 |
|
|
|
5 |
A' |
3211 |
2899 |
13.23 |
|
|
|
6 |
A' |
1870 |
1688 |
143.30 |
|
|
|
7 |
A' |
1663 |
1501 |
7.81 |
|
|
|
8 |
A' |
1615 |
1458 |
19.31 |
|
|
|
9 |
A' |
1582 |
1428 |
14.60 |
|
|
|
10 |
A' |
1503 |
1357 |
7.14 |
|
|
|
11 |
A' |
1290 |
1165 |
160.55 |
|
|
|
12 |
A' |
1140 |
1029 |
27.30 |
|
|
|
13 |
A' |
1072 |
967 |
55.99 |
|
|
|
14 |
A' |
888 |
802 |
7.32 |
|
|
|
15 |
A' |
508 |
459 |
21.64 |
|
|
|
16 |
A' |
431 |
389 |
4.39 |
|
|
|
17 |
A" |
3260 |
2943 |
14.38 |
|
|
|
18 |
A" |
1645 |
1484 |
7.09 |
|
|
|
19 |
A" |
1218 |
1099 |
12.40 |
|
|
|
20 |
A" |
1031 |
930 |
118.01 |
|
|
|
21 |
A" |
804 |
725 |
9.70 |
|
|
|
22 |
A" |
558 |
504 |
2.74 |
|
|
|
23 |
A" |
449 |
405 |
182.43 |
|
|
|
24 |
A" |
183 |
165 |
1.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19935.2 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 17993.5 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.616 |
|
|
|
2 |
C |
0.356 |
|
|
|
3 |
C |
-0.513 |
|
|
|
4 |
O |
-0.718 |
|
|
|
5 |
H |
0.214 |
|
|
|
6 |
H |
0.236 |
|
|
|
7 |
H |
0.236 |
|
|
|
8 |
H |
0.213 |
|
|
|
9 |
H |
0.198 |
|
|
|
10 |
H |
0.393 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.058 |
0.855 |
0.000 |
0.857 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.931 |
-3.657 |
0.000 |
y |
-3.657 |
-24.865 |
0.000 |
z |
0.000 |
0.000 |
-27.048 |
|
Traceless |
| x | y | z |
x |
4.025 |
-3.657 |
0.000 |
y |
-3.657 |
-0.376 |
0.000 |
z |
0.000 |
0.000 |
-3.649 |
|
Polar |
3z2-r2 | -7.299 |
x2-y2 | 2.934 |
xy | -3.657 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.835 |
0.241 |
0.000 |
y |
0.241 |
6.373 |
0.000 |
z |
0.000 |
0.000 |
2.409 |
<r2> (average value of r
2) Å
2
<r2> |
80.338 |
(<r2>)1/2 |
8.963 |