Vibrational Frequencies calculated at B2PLYP/6-31G*
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' |
3123 |
2964 |
14.11 |
|
|
|
2 |
A' |
3025 |
2871 |
4.19 |
|
|
|
3 |
A' |
2636 |
2502 |
103.51 |
|
|
|
4 |
A' |
1530 |
1453 |
2.04 |
|
|
|
5 |
A' |
1385 |
1315 |
60.61 |
|
|
|
6 |
A' |
1286 |
1220 |
29.57 |
|
|
|
7 |
A' |
1113 |
1057 |
75.98 |
|
|
|
8 |
A' |
982 |
932 |
11.37 |
|
|
|
9 |
A' |
587 |
557 |
0.41 |
|
|
|
10 |
A" |
3171 |
3010 |
18.39 |
|
|
|
11 |
A" |
2708 |
2570 |
155.47 |
|
|
|
12 |
A" |
1493 |
1417 |
3.74 |
|
|
|
13 |
A" |
1091 |
1035 |
20.53 |
|
|
|
14 |
A" |
697 |
662 |
0.69 |
|
|
|
15 |
A" |
139 |
131 |
1.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12482.3 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 11848.2 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 B2PLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.600 |
|
|
|
2 |
B |
0.158 |
|
|
|
3 |
H |
0.169 |
|
|
|
4 |
H |
0.164 |
|
|
|
5 |
H |
0.164 |
|
|
|
6 |
H |
-0.028 |
|
|
|
7 |
H |
-0.028 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.115 |
-0.638 |
0.000 |
0.648 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.461 |
-0.179 |
0.000 |
y |
-0.179 |
-16.193 |
0.000 |
z |
0.000 |
0.000 |
-15.478 |
|
Traceless |
| x | y | z |
x |
2.375 |
-0.179 |
0.000 |
y |
-0.179 |
-1.724 |
0.000 |
z |
0.000 |
0.000 |
-0.651 |
|
Polar |
3z2-r2 | -1.303 |
x2-y2 | 2.732 |
xy | -0.179 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.683 |
-0.016 |
0.000 |
y |
-0.016 |
4.039 |
0.000 |
z |
0.000 |
0.000 |
3.609 |
<r2> (average value of r
2) Å
2
<r2> |
29.248 |
(<r2>)1/2 |
5.408 |