Vibrational Frequencies calculated at B3LYPultrafine/cc-pVDZ
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' |
3107 |
3013 |
23.81 |
69.48 |
0.54 |
0.70 |
2 |
A' |
3091 |
2999 |
4.00 |
145.47 |
0.19 |
0.32 |
3 |
A' |
3029 |
2938 |
19.08 |
174.16 |
0.07 |
0.14 |
4 |
A' |
1472 |
1428 |
1.67 |
11.50 |
0.75 |
0.86 |
5 |
A' |
1462 |
1418 |
0.77 |
8.89 |
0.75 |
0.86 |
6 |
A' |
1393 |
1351 |
2.40 |
5.16 |
0.69 |
0.82 |
7 |
A' |
1258 |
1220 |
61.26 |
4.39 |
0.66 |
0.79 |
8 |
A' |
1077 |
1045 |
0.22 |
4.27 |
0.43 |
0.60 |
9 |
A' |
973 |
944 |
17.06 |
3.92 |
0.73 |
0.84 |
10 |
A' |
553 |
537 |
18.00 |
18.05 |
0.27 |
0.42 |
11 |
A' |
284 |
275 |
2.61 |
3.18 |
0.47 |
0.64 |
12 |
A" |
3162 |
3067 |
11.22 |
31.19 |
0.75 |
0.86 |
13 |
A" |
3126 |
3032 |
6.50 |
98.47 |
0.75 |
0.86 |
14 |
A" |
1454 |
1410 |
7.99 |
14.42 |
0.75 |
0.86 |
15 |
A" |
1250 |
1212 |
0.54 |
3.19 |
0.75 |
0.86 |
16 |
A" |
1018 |
988 |
0.04 |
6.17 |
0.75 |
0.86 |
17 |
A" |
771 |
748 |
4.46 |
0.31 |
0.75 |
0.86 |
18 |
A" |
262 |
254 |
0.01 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14370.0 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 13938.9 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 B3LYPultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.007 |
|
|
|
2 |
C |
-0.110 |
|
|
|
3 |
Br |
-0.135 |
|
|
|
4 |
H |
0.070 |
|
|
|
5 |
H |
0.070 |
|
|
|
6 |
H |
0.030 |
|
|
|
7 |
H |
0.041 |
|
|
|
8 |
H |
0.041 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.448 |
-2.041 |
0.000 |
2.090 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.667 |
-0.952 |
0.000 |
y |
-0.952 |
-29.720 |
0.000 |
z |
0.000 |
0.000 |
-31.968 |
|
Traceless |
| x | y | z |
x |
-0.823 |
-0.952 |
0.000 |
y |
-0.952 |
2.098 |
0.000 |
z |
0.000 |
0.000 |
-1.275 |
|
Polar |
3z2-r2 | -2.549 |
x2-y2 | -1.947 |
xy | -0.952 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.825 |
-0.260 |
0.000 |
y |
-0.260 |
7.707 |
0.000 |
z |
0.000 |
0.000 |
4.419 |
<r2> (average value of r
2) Å
2
<r2> |
107.357 |
(<r2>)1/2 |
10.361 |