Vibrational Frequencies calculated at B3LYP/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' |
3130 |
3020 |
18.27 |
71.35 |
0.06 |
0.12 |
2 |
A' |
3111 |
3002 |
2.43 |
110.17 |
0.51 |
0.68 |
3 |
A' |
3045 |
2938 |
15.96 |
185.51 |
0.14 |
0.25 |
4 |
A' |
1566 |
1511 |
3.88 |
18.84 |
0.72 |
0.84 |
5 |
A' |
1534 |
1480 |
5.24 |
16.71 |
0.75 |
0.86 |
6 |
A' |
1468 |
1417 |
6.67 |
9.32 |
0.60 |
0.75 |
7 |
A' |
1281 |
1236 |
89.25 |
12.43 |
0.46 |
0.63 |
8 |
A' |
1075 |
1037 |
2.26 |
8.16 |
0.70 |
0.83 |
9 |
A' |
977 |
943 |
18.87 |
7.01 |
0.70 |
0.83 |
10 |
A' |
497 |
480 |
10.22 |
31.80 |
0.37 |
0.54 |
11 |
A' |
258 |
249 |
1.87 |
5.46 |
0.49 |
0.66 |
12 |
A" |
3193 |
3081 |
7.54 |
40.63 |
0.75 |
0.86 |
13 |
A" |
3139 |
3028 |
8.59 |
70.84 |
0.75 |
0.86 |
14 |
A" |
1554 |
1499 |
10.41 |
25.01 |
0.75 |
0.86 |
15 |
A" |
1302 |
1256 |
0.71 |
6.66 |
0.75 |
0.86 |
16 |
A" |
1032 |
996 |
0.06 |
10.72 |
0.75 |
0.86 |
17 |
A" |
772 |
744 |
9.22 |
2.20 |
0.75 |
0.86 |
18 |
A" |
256 |
247 |
0.00 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14593.8 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 14081.5 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 B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.632 |
|
|
|
2 |
C |
-0.559 |
|
|
|
3 |
I |
0.066 |
|
|
|
4 |
H |
0.246 |
|
|
|
5 |
H |
0.246 |
|
|
|
6 |
H |
0.206 |
|
|
|
7 |
H |
0.214 |
|
|
|
8 |
H |
0.214 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.409 |
-2.105 |
0.000 |
2.145 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.212 |
-1.133 |
0.000 |
y |
-1.133 |
-38.417 |
0.000 |
z |
0.000 |
0.000 |
-42.624 |
|
Traceless |
| x | y | z |
x |
-1.692 |
-1.133 |
0.000 |
y |
-1.133 |
4.001 |
0.000 |
z |
0.000 |
0.000 |
-2.309 |
|
Polar |
3z2-r2 | -4.618 |
x2-y2 | -3.795 |
xy | -1.133 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.239 |
-0.609 |
0.000 |
y |
-0.609 |
8.938 |
0.000 |
z |
0.000 |
0.000 |
3.910 |
<r2> (average value of r
2) Å
2
<r2> |
138.122 |
(<r2>)1/2 |
11.753 |