Vibrational Frequencies calculated at SVWN/cc-pVTZ
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' |
3046 |
3017 |
8.87 |
88.32 |
0.64 |
0.78 |
2 |
A' |
3019 |
2990 |
5.09 |
127.34 |
0.13 |
0.22 |
3 |
A' |
2967 |
2938 |
10.86 |
220.28 |
0.05 |
0.09 |
4 |
A' |
1421 |
1407 |
4.46 |
6.06 |
0.75 |
0.86 |
5 |
A' |
1411 |
1398 |
2.53 |
8.24 |
0.75 |
0.86 |
6 |
A' |
1340 |
1327 |
13.54 |
4.16 |
0.67 |
0.80 |
7 |
A' |
1214 |
1202 |
37.70 |
4.87 |
0.60 |
0.75 |
8 |
A' |
1081 |
1070 |
0.54 |
2.74 |
0.42 |
0.59 |
9 |
A' |
953 |
944 |
18.42 |
4.50 |
0.57 |
0.73 |
10 |
A' |
585 |
580 |
10.85 |
15.04 |
0.21 |
0.34 |
11 |
A' |
281 |
279 |
2.09 |
2.01 |
0.44 |
0.61 |
12 |
A" |
3086 |
3057 |
3.40 |
17.55 |
0.75 |
0.86 |
13 |
A" |
3057 |
3027 |
2.32 |
99.47 |
0.75 |
0.86 |
14 |
A" |
1403 |
1389 |
13.69 |
8.16 |
0.75 |
0.86 |
15 |
A" |
1212 |
1200 |
0.68 |
1.40 |
0.75 |
0.86 |
16 |
A" |
989 |
979 |
0.01 |
3.94 |
0.75 |
0.86 |
17 |
A" |
746 |
739 |
6.06 |
0.06 |
0.75 |
0.86 |
18 |
A" |
257 |
254 |
0.00 |
0.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14033.7 cm
-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 13897.6 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 SVWN/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.340 |
|
|
|
2 |
C |
-0.239 |
|
|
|
3 |
Br |
-0.105 |
|
|
|
4 |
H |
0.147 |
|
|
|
5 |
H |
0.147 |
|
|
|
6 |
H |
0.123 |
|
|
|
7 |
H |
0.133 |
|
|
|
8 |
H |
0.133 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.439 |
-2.045 |
0.000 |
2.092 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.067 |
-0.932 |
0.000 |
y |
-0.932 |
-30.204 |
0.000 |
z |
0.000 |
0.000 |
-32.328 |
|
Traceless |
| x | y | z |
x |
-0.802 |
-0.932 |
0.000 |
y |
-0.932 |
1.994 |
0.000 |
z |
0.000 |
0.000 |
-1.193 |
|
Polar |
3z2-r2 | -2.385 |
x2-y2 | -1.864 |
xy | -0.932 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.849 |
-0.101 |
0.000 |
y |
-0.101 |
8.642 |
0.000 |
z |
0.000 |
0.000 |
5.368 |
<r2> (average value of r
2) Å
2
<r2> |
103.931 |
(<r2>)1/2 |
10.195 |