Vibrational Frequencies calculated at ROHF/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' |
3240 |
2919 |
28.95 |
|
|
|
2 |
A' |
3222 |
2903 |
41.53 |
|
|
|
3 |
A' |
3181 |
2866 |
9.90 |
|
|
|
4 |
A' |
3155 |
2843 |
32.85 |
|
|
|
5 |
A' |
1627 |
1466 |
4.86 |
|
|
|
6 |
A' |
1611 |
1451 |
0.09 |
|
|
|
7 |
A' |
1608 |
1449 |
4.16 |
|
|
|
8 |
A' |
1538 |
1385 |
0.74 |
|
|
|
9 |
A' |
1492 |
1344 |
6.49 |
|
|
|
10 |
A' |
1366 |
1231 |
59.92 |
|
|
|
11 |
A' |
1196 |
1077 |
1.40 |
|
|
|
12 |
A' |
1097 |
989 |
1.01 |
|
|
|
13 |
A' |
960 |
865 |
5.83 |
|
|
|
14 |
A' |
696 |
627 |
40.15 |
|
|
|
15 |
A' |
328 |
295 |
3.04 |
|
|
|
16 |
A' |
230 |
207 |
1.58 |
|
|
|
17 |
A" |
3301 |
2974 |
13.07 |
|
|
|
18 |
A" |
3225 |
2906 |
52.50 |
|
|
|
19 |
A" |
3199 |
2882 |
5.82 |
|
|
|
20 |
A" |
1614 |
1455 |
6.81 |
|
|
|
21 |
A" |
1428 |
1287 |
0.04 |
|
|
|
22 |
A" |
1347 |
1213 |
0.38 |
|
|
|
23 |
A" |
1150 |
1036 |
1.54 |
|
|
|
24 |
A" |
922 |
831 |
0.01 |
|
|
|
25 |
A" |
797 |
718 |
2.74 |
|
|
|
26 |
A" |
252 |
227 |
0.04 |
|
|
|
27 |
A" |
119 |
107 |
1.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21950.0 cm
-1
Scaled (by 0.901) Zero Point Vibrational Energy (zpe) 19777.0 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 ROHF/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.113 |
|
|
|
2 |
C |
-0.166 |
|
|
|
3 |
C |
-0.298 |
|
|
|
4 |
Br |
-0.204 |
|
|
|
5 |
H |
0.129 |
|
|
|
6 |
H |
0.129 |
|
|
|
7 |
H |
0.113 |
|
|
|
8 |
H |
0.113 |
|
|
|
9 |
H |
0.111 |
|
|
|
10 |
H |
0.093 |
|
|
|
11 |
H |
0.093 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.472 |
2.068 |
0.000 |
2.539 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.286 |
-0.220 |
0.000 |
y |
-0.220 |
-38.558 |
0.000 |
z |
0.000 |
0.000 |
-38.879 |
|
Traceless |
| x | y | z |
x |
-0.568 |
-0.220 |
0.000 |
y |
-0.220 |
0.524 |
0.000 |
z |
0.000 |
0.000 |
0.044 |
|
Polar |
3z2-r2 | 0.088 |
x2-y2 | -0.728 |
xy | -0.220 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
207.162 |
(<r2>)1/2 |
14.393 |